7-[2-[(E)-2-(2-carbamoylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

C21H27NO5 — CID 18624060

IUPAC7-[2-[(E)-2-(2-carbamoylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESNC(=O)c1ccccc1/C=C/C1C(O)CC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C21H27NO5/c22-21(27)15-8-6-5-7-14(15)11-12-17-16(18(23)13-19(17)24)9-3-1-2-4-10-20(25)26/h5-8,11-12,16-17,19,24H,1-4,9-10,13H2,(H2,22,27)(H,25,26)/b12-11+
InChIKeyPHTAKCTWOVDHHY-VAWYXSNFSA-N
MW373.45 g/mol
LogP2.79
Rot. Bonds10

About 7-[2-[(E)-2-(2-carbamoylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

7-[2-[(E)-2-(2-carbamoylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 18624060) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 7-[2-[(E)-2-(2-carbamoylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[(E)-2-(2-carbamoylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID18624060
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name7-[2-[(E)-2-(2-carbamoylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESNC(=O)c1ccccc1/C=C/C1C(O)CC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C21H27NO5/c22-21(27)15-8-6-5-7-14(15)11-12-17-16(18(23)13-19(17)24)9-3-1-2-4-10-20(25)26/h5-8,11-12,16-17,19,24H,1-4,9-10,13H2,(H2,22,27)(H,25,26)/b12-11+
InChIKeyPHTAKCTWOVDHHY-VAWYXSNFSA-N
XLogP2.79
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(E)-2-(2-carbamoylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-[(E)-2-(2-carbamoylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 18624060) is 7-[2-[(E)-2-(2-carbamoylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-[(E)-2-(2-carbamoylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-[(E)-2-(2-carbamoylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is NC(=O)c1ccccc1/C=C/C1C(O)CC(=O)C1CCCCCCC(=O)O.
What is the InChIKey of 7-[2-[(E)-2-(2-carbamoylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is PHTAKCTWOVDHHY-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H27NO5/c22-21(27)15-8-6-5-7-14(15)11-12-17-16(18(23)13-19(17)24)9-3-1-2-4-10-20(25)26/h5-8,11-12,16-17,19,24H,1-4,9-10,13H2,(H2,22,27)(H,25,26)/b12-11+.
What are the key properties of 7-[2-[(E)-2-(2-carbamoylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[2-[(E)-2-(2-carbamoylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 373.45 g/mol, XLogP of 2.79, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(E)-2-(2-carbamoylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 18624060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).