7-[(1R,2R)-2-[3-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

C24H28N2O4 — CID 66999962

IUPAC7-[(1R,2R)-2-[3-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCC1=CC(=O)[C@H](CC=CCCCC(=O)O)[C@H]1C=CC(O)c1nc2ccccc2n1C
InChIInChI=1S/C24H28N2O4/c1-16-15-22(28)18(9-5-3-4-6-12-23(29)30)17(16)13-14-21(27)24-25-19-10-7-8-11-20(19)26(24)2/h3,5,7-8,10-11,13-15,17-18,21,27H,4,6,9,12H2,1-2H3,(H,29,30)/t17-,18+,21?/m0/s1
InChIKeyVHNBCHCILOADRL-GARIHTGFSA-N
MW408.50 g/mol
LogP4.13
Rot. Bonds9

About 7-[(1R,2R)-2-[3-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

7-[(1R,2R)-2-[3-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (PubChem CID 66999962) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[3-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[3-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
PubChem CID66999962
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name7-[(1R,2R)-2-[3-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCC1=CC(=O)[C@H](CC=CCCCC(=O)O)[C@H]1C=CC(O)c1nc2ccccc2n1C
InChIInChI=1S/C24H28N2O4/c1-16-15-22(28)18(9-5-3-4-6-12-23(29)30)17(16)13-14-21(27)24-25-19-10-7-8-11-20(19)26(24)2/h3,5,7-8,10-11,13-15,17-18,21,27H,4,6,9,12H2,1-2H3,(H,29,30)/t17-,18+,21?/m0/s1
InChIKeyVHNBCHCILOADRL-GARIHTGFSA-N
XLogP4.13
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R)-2-[(3S)-5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 67000903
7-[(1R,2R)-2-[6-(1-benzothiophen-2-yl)-3-hydroxyhex-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 67000062
7-[(1R,2R,3R)-2-[3-(1H-benzimidazol-2-yl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 67000414
ethyl 2-hydroxy-2-(1-methylbenzimidazol-2-yl)acetate
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CID 71828515
(Z)-7-[(1R)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 90471786
(Z)-7-[(1R,2S)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283112
5-(2-pentan-3-ylbenzimidazol-1-yl)pentanoic acid
CID 82150158
(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
CID 70435075
6-(1-methylbenzimidazol-2-yl)-5-oxohexanoic acid
CID 58580438
(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
CID 11959403

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[3-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R)-2-[3-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (CID 66999962) is 7-[(1R,2R)-2-[3-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[3-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[3-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is CC1=CC(=O)[C@H](CC=CCCCC(=O)O)[C@H]1C=CC(O)c1nc2ccccc2n1C.
What is the InChIKey of 7-[(1R,2R)-2-[3-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The InChIKey is VHNBCHCILOADRL-GARIHTGFSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-16-15-22(28)18(9-5-3-4-6-12-23(29)30)17(16)13-14-21(27)24-25-19-10-7-8-11-20(19)26(24)2/h3,5,7-8,10-11,13-15,17-18,21,27H,4,6,9,12H2,1-2H3,(H,29,30)/t17-,18+,21?/m0/s1.
What are the key properties of 7-[(1R,2R)-2-[3-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
7-[(1R,2R)-2-[3-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid has a molecular weight of 408.50 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[3-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 66999962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).