[2-[3-hydroxy-2-[[4-[3-(4-methyl-2-phenyl-3H-pyrrol-5-yl)propyl]phenyl]methyl]but-3-enyl]phenyl]-phenylmethanone

C38H37NO2 — CID 143804972

IUPAC[2-[3-hydroxy-2-[[4-[3-(4-methyl-2-phenyl-3H-pyrrol-5-yl)propyl]phenyl]methyl]but-3-enyl]phenyl]-phenylmethanone
SMILESC=C(O)C(Cc1ccc(CCCC2=C(C)CC(c3ccccc3)=N2)cc1)Cc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C38H37NO2/c1-27-24-37(31-13-5-3-6-14-31)39-36(27)19-11-12-29-20-22-30(23-21-29)25-34(28(2)40)26-33-17-9-10-18-35(33)38(41)32-15-7-4-8-16-32/h3-10,13-18,20-23,34,40H,2,11-12,19,24-26H2,1H3
InChIKeyOZBUGGAGQWSGEM-UHFFFAOYSA-N
MW539.72 g/mol
LogP8.88
Rot. Bonds12

About [2-[3-hydroxy-2-[[4-[3-(4-methyl-2-phenyl-3H-pyrrol-5-yl)propyl]phenyl]methyl]but-3-enyl]phenyl]-phenylmethanone

[2-[3-hydroxy-2-[[4-[3-(4-methyl-2-phenyl-3H-pyrrol-5-yl)propyl]phenyl]methyl]but-3-enyl]phenyl]-phenylmethanone (PubChem CID 143804972) has the molecular formula C38H37NO2 and a molecular weight of 539.72 g/mol. Its IUPAC name is [2-[3-hydroxy-2-[[4-[3-(4-methyl-2-phenyl-3H-pyrrol-5-yl)propyl]phenyl]methyl]but-3-enyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[3-hydroxy-2-[[4-[3-(4-methyl-2-phenyl-3H-pyrrol-5-yl)propyl]phenyl]methyl]but-3-enyl]phenyl]-phenylmethanone
PubChem CID143804972
Molecular FormulaC38H37NO2
Molecular Weight539.72 g/mol
Exact Mass539.28
IUPAC Name[2-[3-hydroxy-2-[[4-[3-(4-methyl-2-phenyl-3H-pyrrol-5-yl)propyl]phenyl]methyl]but-3-enyl]phenyl]-phenylmethanone
SMILESC=C(O)C(Cc1ccc(CCCC2=C(C)CC(c3ccccc3)=N2)cc1)Cc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C38H37NO2/c1-27-24-37(31-13-5-3-6-14-31)39-36(27)19-11-12-29-20-22-30(23-21-29)25-34(28(2)40)26-33-17-9-10-18-35(33)38(41)32-15-7-4-8-16-32/h3-10,13-18,20-23,34,40H,2,11-12,19,24-26H2,1H3
InChIKeyOZBUGGAGQWSGEM-UHFFFAOYSA-N
XLogP8.88
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[5-[4-[4-[3-Benzoyl-2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridin-5-yl]benzoyl]phenyl]-2,6-dimethyl-4-(2-methylphenyl)-3,4-dihydropyridin-3-yl]-phenylmethanone
CID 90742351
2-(1-Hydroxypropan-2-yl)-8-methyl-3,4-bis(2-phenylethylimino)phenanthren-1-one
CID 91499870
5-ethyl-4-methyl-2-(4-methylphenyl)-3H-pyrrole;1-[2-methyl-6-[2-(3-methylcyclohexyl)ethyl]phenyl]ethanone
CID 142217131
2-(4-methylidenecyclohexyl)-1-[3-[3-methyl-4-[C-[(3S)-3-methylcycloheptyl]-N-[1-[(2S)-2-methylcyclohexyl]ethenyl]carbonimidoyl]phenyl]phenyl]ethanone;molecular hydrogen
CID 143633474
2-(4-methylidenecyclohexyl)-1-[3-[3-methyl-4-[C-[(3S)-3-methylcycloheptyl]-N-[1-[(2S)-2-methylcyclohexyl]ethenyl]carbonimidoyl]phenyl]phenyl]ethanone
CID 143633475

Frequently Asked Questions

What is the IUPAC name of [2-[3-hydroxy-2-[[4-[3-(4-methyl-2-phenyl-3H-pyrrol-5-yl)propyl]phenyl]methyl]but-3-enyl]phenyl]-phenylmethanone?
The IUPAC name of [2-[3-hydroxy-2-[[4-[3-(4-methyl-2-phenyl-3H-pyrrol-5-yl)propyl]phenyl]methyl]but-3-enyl]phenyl]-phenylmethanone (CID 143804972) is [2-[3-hydroxy-2-[[4-[3-(4-methyl-2-phenyl-3H-pyrrol-5-yl)propyl]phenyl]methyl]but-3-enyl]phenyl]-phenylmethanone.
What is the SMILES notation for [2-[3-hydroxy-2-[[4-[3-(4-methyl-2-phenyl-3H-pyrrol-5-yl)propyl]phenyl]methyl]but-3-enyl]phenyl]-phenylmethanone?
The canonical SMILES for [2-[3-hydroxy-2-[[4-[3-(4-methyl-2-phenyl-3H-pyrrol-5-yl)propyl]phenyl]methyl]but-3-enyl]phenyl]-phenylmethanone is C=C(O)C(Cc1ccc(CCCC2=C(C)CC(c3ccccc3)=N2)cc1)Cc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of [2-[3-hydroxy-2-[[4-[3-(4-methyl-2-phenyl-3H-pyrrol-5-yl)propyl]phenyl]methyl]but-3-enyl]phenyl]-phenylmethanone?
The InChIKey is OZBUGGAGQWSGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37NO2/c1-27-24-37(31-13-5-3-6-14-31)39-36(27)19-11-12-29-20-22-30(23-21-29)25-34(28(2)40)26-33-17-9-10-18-35(33)38(41)32-15-7-4-8-16-32/h3-10,13-18,20-23,34,40H,2,11-12,19,24-26H2,1H3.
What are the key properties of [2-[3-hydroxy-2-[[4-[3-(4-methyl-2-phenyl-3H-pyrrol-5-yl)propyl]phenyl]methyl]but-3-enyl]phenyl]-phenylmethanone?
[2-[3-hydroxy-2-[[4-[3-(4-methyl-2-phenyl-3H-pyrrol-5-yl)propyl]phenyl]methyl]but-3-enyl]phenyl]-phenylmethanone has a molecular weight of 539.72 g/mol, XLogP of 8.88, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-hydroxy-2-[[4-[3-(4-methyl-2-phenyl-3H-pyrrol-5-yl)propyl]phenyl]methyl]but-3-enyl]phenyl]-phenylmethanone is sourced from PubChem (CID 143804972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).