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

C28H29NO6 — CID 70619509

IUPAC2-[2-(7-cyano-3-oxohept-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/C28H29NO6/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/h1,3-4,7-8,10-15,23-26,31H,2,5-6,9,17-18H2,(H,32,33)
InChIKeyLMGFKEVKGWLOAN-UHFFFAOYSA-N
MW475.54 g/mol
LogP4.56
Rot. Bonds11

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

2-[2-(7-cyano-3-oxohept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid (PubChem CID 70619509) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is 2-[2-(7-cyano-3-oxohept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[2-(7-cyano-3-oxohept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
PubChem CID70619509
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name2-[2-(7-cyano-3-oxohept-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/C28H29NO6/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/h1,3-4,7-8,10-15,23-26,31H,2,5-6,9,17-18H2,(H,32,33)
InChIKeyLMGFKEVKGWLOAN-UHFFFAOYSA-N
XLogP4.56
TPSA124.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-[2-(7-cyano-3-hydroxyhept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 70619541
2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid
CID 70620147
2-[(1R,2R,3R,5S)-2-formyl-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 22789639
2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
CID 70577341
2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-[5-[2-(oxan-2-yloxy)phenyl]-3-oxopent-1-enyl]cyclopentyl]acetic acid
CID 70591860
2-[(1R,2R,3R,5S)-5-hydroxy-2-(8-hydroxyoctyl)-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 22789366
[(4R,5R)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 57272674
[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 57322896
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,2S,3R,5S)-3-benzoyloxy-2-(2-chloro-3-oxo-4-phenoxybut-1-enyl)-5-hydroxycyclopentyl]acetic acid
CID 88809359
2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
CID 22791957
[(3aR,4R,5R,6aR)-2-oxo-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 92977360

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-cyano-3-oxohept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid?
The IUPAC name of 2-[2-(7-cyano-3-oxohept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid (CID 70619509) is 2-[2-(7-cyano-3-oxohept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid.
What is the SMILES notation for 2-[2-(7-cyano-3-oxohept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid?
The canonical SMILES for 2-[2-(7-cyano-3-oxohept-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-oxohept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid?
The InChIKey is LMGFKEVKGWLOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6/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/h1,3-4,7-8,10-15,23-26,31H,2,5-6,9,17-18H2,(H,32,33).
What are the key properties of 2-[2-(7-cyano-3-oxohept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid?
2-[2-(7-cyano-3-oxohept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid has a molecular weight of 475.54 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-cyano-3-oxohept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid is sourced from PubChem (CID 70619509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).