(E)-5-(4-bromophenyl)-5-[4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-phenylpent-4-en-1-ol

C29H32BrNO2 — CID 138493013

IUPAC(E)-5-(4-bromophenyl)-5-[4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-phenylpent-4-en-1-ol
SMILESCN1CCCC1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C29H32BrNO2/c1-31-19-5-9-26(31)21-33-27-17-13-24(14-18-27)29(23-11-15-25(30)16-12-23)28(10-6-20-32)22-7-3-2-4-8-22/h2-4,7-8,11-18,26,32H,5-6,9-10,19-21H2,1H3/b29-28-
InChIKeyBKZJLWRIQSGXBM-ZIADKAODSA-N
MW506.48 g/mol
LogP6.65
Rot. Bonds9

About (E)-5-(4-bromophenyl)-5-[4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-phenylpent-4-en-1-ol

(E)-5-(4-bromophenyl)-5-[4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-phenylpent-4-en-1-ol (PubChem CID 138493013) has the molecular formula C29H32BrNO2 and a molecular weight of 506.48 g/mol. Its IUPAC name is (E)-5-(4-bromophenyl)-5-[4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-phenylpent-4-en-1-ol.

Molecular Properties

Compound Name(E)-5-(4-bromophenyl)-5-[4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-phenylpent-4-en-1-ol
PubChem CID138493013
Molecular FormulaC29H32BrNO2
Molecular Weight506.48 g/mol
Exact Mass505.16
IUPAC Name(E)-5-(4-bromophenyl)-5-[4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-phenylpent-4-en-1-ol
SMILESCN1CCCC1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C29H32BrNO2/c1-31-19-5-9-26(31)21-33-27-17-13-24(14-18-27)29(23-11-15-25(30)16-12-23)28(10-6-20-32)22-7-3-2-4-8-22/h2-4,7-8,11-18,26,32H,5-6,9-10,19-21H2,1H3/b29-28-
InChIKeyBKZJLWRIQSGXBM-ZIADKAODSA-N
XLogP6.65
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(4-bromophenyl)-5-[4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-phenylpent-4-en-1-ol?
The IUPAC name of (E)-5-(4-bromophenyl)-5-[4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-phenylpent-4-en-1-ol (CID 138493013) is (E)-5-(4-bromophenyl)-5-[4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-phenylpent-4-en-1-ol.
What is the SMILES notation for (E)-5-(4-bromophenyl)-5-[4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-phenylpent-4-en-1-ol?
The canonical SMILES for (E)-5-(4-bromophenyl)-5-[4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-phenylpent-4-en-1-ol is CN1CCCC1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-5-(4-bromophenyl)-5-[4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-phenylpent-4-en-1-ol?
The InChIKey is BKZJLWRIQSGXBM-ZIADKAODSA-N. The full InChI is InChI=1S/C29H32BrNO2/c1-31-19-5-9-26(31)21-33-27-17-13-24(14-18-27)29(23-11-15-25(30)16-12-23)28(10-6-20-32)22-7-3-2-4-8-22/h2-4,7-8,11-18,26,32H,5-6,9-10,19-21H2,1H3/b29-28-.
What are the key properties of (E)-5-(4-bromophenyl)-5-[4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-phenylpent-4-en-1-ol?
(E)-5-(4-bromophenyl)-5-[4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-phenylpent-4-en-1-ol has a molecular weight of 506.48 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(4-bromophenyl)-5-[4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-phenylpent-4-en-1-ol is sourced from PubChem (CID 138493013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).