2-[2-(7-cyano-3-hydroxyhept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid

C28H31NO6 — CID 70619541

IUPAC2-[2-(7-cyano-3-hydroxyhept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
SMILESN#CCCCCC(O)C=CC1C(OC(=O)c2ccc(-c3ccccc3)cc2)CC(O)C1CC(=O)O
InChIInChI=1S/C28H31NO6/c29-16-6-2-5-9-22(30)14-15-23-24(17-27(32)33)25(31)18-26(23)35-28(34)21-12-10-20(11-13-21)19-7-3-1-4-8-19/h1,3-4,7-8,10-15,22-26,30-31H,2,5-6,9,17-18H2,(H,32,33)
InChIKeyBZABFDGQOUWQLL-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.35
Rot. Bonds11

About 2-[2-(7-cyano-3-hydroxyhept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid

2-[2-(7-cyano-3-hydroxyhept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid (PubChem CID 70619541) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-[2-(7-cyano-3-hydroxyhept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[2-(7-cyano-3-hydroxyhept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
PubChem CID70619541
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name2-[2-(7-cyano-3-hydroxyhept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
SMILESN#CCCCCC(O)C=CC1C(OC(=O)c2ccc(-c3ccccc3)cc2)CC(O)C1CC(=O)O
InChIInChI=1S/C28H31NO6/c29-16-6-2-5-9-22(30)14-15-23-24(17-27(32)33)25(31)18-26(23)35-28(34)21-12-10-20(11-13-21)19-7-3-1-4-8-19/h1,3-4,7-8,10-15,22-26,30-31H,2,5-6,9,17-18H2,(H,32,33)
InChIKeyBZABFDGQOUWQLL-UHFFFAOYSA-N
XLogP4.35
TPSA127.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[2-(7-cyano-3-oxohept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 70619509
2-[(1R,2R,3R,5S)-2-formyl-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 22789639
[(1R,2R,3aS,6aS)-5-hydroxy-1-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 4-phenylbenzoate
CID 121354457
2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid
CID 70620147
[2-hydroxy-4-[(3R)-3-hydroxy-5-phenylpent-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 67812712
2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
CID 70577341
2-[(1R,2R,3R,5S)-5-hydroxy-2-(8-hydroxyoctyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 22789366
2-[(1R,2R,3S,5S)-5-hydroxy-2-(1-hydroxy-5-thiophen-2-ylpent-1-enyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 70607981
2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]acetic acid
CID 148846294
2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]acetic acid
CID 15518059
[(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 56618537
[(3aR,4R)-4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 59941496

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-cyano-3-hydroxyhept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid?
The IUPAC name of 2-[2-(7-cyano-3-hydroxyhept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid (CID 70619541) is 2-[2-(7-cyano-3-hydroxyhept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid.
What is the SMILES notation for 2-[2-(7-cyano-3-hydroxyhept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid?
The canonical SMILES for 2-[2-(7-cyano-3-hydroxyhept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid is N#CCCCCC(O)C=CC1C(OC(=O)c2ccc(-c3ccccc3)cc2)CC(O)C1CC(=O)O.
What is the InChIKey of 2-[2-(7-cyano-3-hydroxyhept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid?
The InChIKey is BZABFDGQOUWQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6/c29-16-6-2-5-9-22(30)14-15-23-24(17-27(32)33)25(31)18-26(23)35-28(34)21-12-10-20(11-13-21)19-7-3-1-4-8-19/h1,3-4,7-8,10-15,22-26,30-31H,2,5-6,9,17-18H2,(H,32,33).
What are the key properties of 2-[2-(7-cyano-3-hydroxyhept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid?
2-[2-(7-cyano-3-hydroxyhept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid has a molecular weight of 477.56 g/mol, XLogP of 4.35, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-cyano-3-hydroxyhept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid is sourced from PubChem (CID 70619541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).