4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol

C115H130N4O12 — CID 160942423

IUPAC4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol
SMILESCN1CCCC1CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.CN1CCC[C@@H]1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.CN1CCC[C@H]1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CC2)cc1)c1ccccc1
InChIInChI=1S/C30H35NO3.2C29H33NO3.C27H29NO3/c1-31-20-5-9-26(31)19-22-34-28-17-13-25(14-18-28)30(24-11-15-27(33)16-12-24)29(10-6-21-32)23-7-3-2-4-8-23;2*1-30-19-5-9-25(30)21-33-27-17-13-24(14-18-27)29(23-11-15-26(32)16-12-23)28(10-6-20-31)22-7-3-2-4-8-22;29-19-4-7-26(21-5-2-1-3-6-21)27(22-8-12-24(30)13-9-22)23-10-14-25(15-11-23)31-20-18-28-16-17-28/h2-4,7-8,11-18,26,32-33H,5-6,9-10,19-22H2,1H3;2*2-4,7-8,11-18,25,31-32H,5-6,9-10,19-21H2,1H3;1-3,5-6,8-15,29-30H,4,7,16-20H2/b30-29-;2*29-28-;27-26-/t;2*25-;/m.10./s1
InChIKeySURDVUCWEPCLRX-WSAFRTDSSA-N
MW1760.32 g/mol
LogP22.00
Rot. Bonds38

About 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol

4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol (PubChem CID 160942423) has the molecular formula C115H130N4O12 and a molecular weight of 1760.32 g/mol. Its IUPAC name is 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol.

Molecular Properties

Compound Name4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol
PubChem CID160942423
Molecular FormulaC115H130N4O12
Molecular Weight1760.32 g/mol
Exact Mass1758.97
IUPAC Name4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol
SMILESCN1CCCC1CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.CN1CCC[C@@H]1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.CN1CCC[C@H]1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CC2)cc1)c1ccccc1
InChIInChI=1S/C30H35NO3.2C29H33NO3.C27H29NO3/c1-31-20-5-9-26(31)19-22-34-28-17-13-25(14-18-28)30(24-11-15-27(33)16-12-24)29(10-6-21-32)23-7-3-2-4-8-23;2*1-30-19-5-9-25(30)21-33-27-17-13-24(14-18-27)29(23-11-15-26(32)16-12-23)28(10-6-20-31)22-7-3-2-4-8-22;29-19-4-7-26(21-5-2-1-3-6-21)27(22-8-12-24(30)13-9-22)23-10-14-25(15-11-23)31-20-18-28-16-17-28/h2-4,7-8,11-18,26,32-33H,5-6,9-10,19-22H2,1H3;2*2-4,7-8,11-18,25,31-32H,5-6,9-10,19-21H2,1H3;1-3,5-6,8-15,29-30H,4,7,16-20H2/b30-29-;2*29-28-;27-26-/t;2*25-;/m.10./s1
InChIKeySURDVUCWEPCLRX-WSAFRTDSSA-N
XLogP22.00
TPSA211.49 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds38
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001760.32
LogP ≤ 522.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol with MolForge

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Related Compounds

4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride
CID 162646267
4-[(Z)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride
CID 162658397
4-[(Z)-5-hydroxy-1-[4-[2-[(1R,2S,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride
CID 162661212
4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride
CID 162670575
4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol
CID 132941098
US10934303, Example 108
CID 138493018
4-[(Z)-5-hydroxy-1-[4-[2-[(1R,2S,5S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol
CID 138493175
[(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]pyrrolidin-2-yl]methanol
CID 155789961
[(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpyrrolidin-1-ium-2-yl]methanol diiodide
CID 161028333
US10934303, Example 8
CID 138492992
US10934303, Example 109
CID 145430088
4-[(Z)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol
CID 138492993

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol?
The IUPAC name of 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol (CID 160942423) is 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol.
What is the SMILES notation for 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol?
The canonical SMILES for 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol is CN1CCCC1CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.CN1CCC[C@@H]1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.CN1CCC[C@H]1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CC2)cc1)c1ccccc1.
What is the InChIKey of 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol?
The InChIKey is SURDVUCWEPCLRX-WSAFRTDSSA-N. The full InChI is InChI=1S/C30H35NO3.2C29H33NO3.C27H29NO3/c1-31-20-5-9-26(31)19-22-34-28-17-13-25(14-18-28)30(24-11-15-27(33)16-12-24)29(10-6-21-32)23-7-3-2-4-8-23;2*1-30-19-5-9-25(30)21-33-27-17-13-24(14-18-27)29(23-11-15-26(32)16-12-23)28(10-6-20-31)22-7-3-2-4-8-22;29-19-4-7-26(21-5-2-1-3-6-21)27(22-8-12-24(30)13-9-22)23-10-14-25(15-11-23)31-20-18-28-16-17-28/h2-4,7-8,11-18,26,32-33H,5-6,9-10,19-22H2,1H3;2*2-4,7-8,11-18,25,31-32H,5-6,9-10,19-21H2,1H3;1-3,5-6,8-15,29-30H,4,7,16-20H2/b30-29-;2*29-28-;27-26-/t;2*25-;/m.10./s1.
What are the key properties of 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol?
4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol has a molecular weight of 1760.32 g/mol, XLogP of 22.00, 38 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol is sourced from PubChem (CID 160942423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).