4-[(E)-1-[4-[2-(aziridin-1-yl)ethoxy]cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-2,4-dien-1-ol

C27H33NO3 — CID 138493132

IUPAC4-[(E)-1-[4-[2-(aziridin-1-yl)ethoxy]cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-2,4-dien-1-ol
SMILESOCCC/C(=C(\C1=CCC(O)C=C1)C1C=CC(OCCN2CC2)=CC1)c1ccccc1
InChIInChI=1S/C27H33NO3/c29-19-4-7-26(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/h1-3,5-6,8-10,12,14-15,23-24,29-30H,4,7,11,13,16-20H2/b27-26-
InChIKeyCROUUNLGVJBRET-RQZHXJHFSA-N
MW419.57 g/mol
LogP4.25
Rot. Bonds10

About 4-[(E)-1-[4-[2-(aziridin-1-yl)ethoxy]cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-2,4-dien-1-ol

4-[(E)-1-[4-[2-(aziridin-1-yl)ethoxy]cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-2,4-dien-1-ol (PubChem CID 138493132) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 4-[(E)-1-[4-[2-(aziridin-1-yl)ethoxy]cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name4-[(E)-1-[4-[2-(aziridin-1-yl)ethoxy]cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-2,4-dien-1-ol
PubChem CID138493132
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name4-[(E)-1-[4-[2-(aziridin-1-yl)ethoxy]cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-2,4-dien-1-ol
SMILESOCCC/C(=C(\C1=CCC(O)C=C1)C1C=CC(OCCN2CC2)=CC1)c1ccccc1
InChIInChI=1S/C27H33NO3/c29-19-4-7-26(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/h1-3,5-6,8-10,12,14-15,23-24,29-30H,4,7,11,13,16-20H2/b27-26-
InChIKeyCROUUNLGVJBRET-RQZHXJHFSA-N
XLogP4.25
TPSA52.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(E)-1-[4-[2-(aziridin-1-yl)ethoxy]cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-2,4-dien-1-ol with MolForge

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Related Compounds

(Z)-5-(4-aminocyclohexa-2,4-dien-1-yl)-5-[4-(4-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-4-phenylpent-4-en-1-ol
CID 138493068
4-[(Z)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-2,4-dien-1-ol
CID 145430215
4-[(Z)-1-[4-(1-cyclopropylazetidin-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-1,5-dien-1-ol
CID 138614647
3-[(E)-1-[4-(1-cyclopropylpyrrolidin-3-yl)cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]phenol
CID 138493139
4-[(Z)-5-hydroxy-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol
CID 138493073
(4Z,6E,8E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-9-bromo-6-methyl-4-phenyldeca-4,6,8-trien-1-ol
CID 145429992
4-[(E)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-phenylpent-1-enyl]phenol
CID 138492991
1-[6-[4-[[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-(2-tricyclo[3.3.0.03,7]octanylidene)methyl]cyclohexa-1,5-dien-1-yl]oxyhexyl]piperidin-4-ol
CID 163952521
4-[(Z)-1-[4-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride
CID 162651623
(4-hydroxycyclohexa-1,5-diene-1-carboximidoyl) benzenecarboximidate
CID 144911407
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
4-(3-phenylazetidin-1-yl)butan-1-ol
CID 106844153

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-[4-[2-(aziridin-1-yl)ethoxy]cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-2,4-dien-1-ol?
The IUPAC name of 4-[(E)-1-[4-[2-(aziridin-1-yl)ethoxy]cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-2,4-dien-1-ol (CID 138493132) is 4-[(E)-1-[4-[2-(aziridin-1-yl)ethoxy]cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 4-[(E)-1-[4-[2-(aziridin-1-yl)ethoxy]cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 4-[(E)-1-[4-[2-(aziridin-1-yl)ethoxy]cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-2,4-dien-1-ol is OCCC/C(=C(\C1=CCC(O)C=C1)C1C=CC(OCCN2CC2)=CC1)c1ccccc1.
What is the InChIKey of 4-[(E)-1-[4-[2-(aziridin-1-yl)ethoxy]cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-2,4-dien-1-ol?
The InChIKey is CROUUNLGVJBRET-RQZHXJHFSA-N. The full InChI is InChI=1S/C27H33NO3/c29-19-4-7-26(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/h1-3,5-6,8-10,12,14-15,23-24,29-30H,4,7,11,13,16-20H2/b27-26-.
What are the key properties of 4-[(E)-1-[4-[2-(aziridin-1-yl)ethoxy]cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-2,4-dien-1-ol?
4-[(E)-1-[4-[2-(aziridin-1-yl)ethoxy]cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-2,4-dien-1-ol has a molecular weight of 419.57 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-[4-[2-(aziridin-1-yl)ethoxy]cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 138493132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).