2-[[4-[(E)-2-phenylethenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid

C21H19NO3 — CID 21084830

IUPAC2-[[4-[(E)-2-phenylethenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2ccc(/C=C/c3ccccc3)cc2)CCC1
InChIInChI=1S/C21H19NO3/c23-20(18-7-4-8-19(18)21(24)25)22-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,22,23)(H,24,25)/b10-9+
InChIKeyNPRDVXQRXRYANZ-MDZDMXLPSA-N
MW333.39 g/mol
LogP4.36
Rot. Bonds5

About 2-[[4-[(E)-2-phenylethenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[4-[(E)-2-phenylethenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 21084830) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[[4-[(E)-2-phenylethenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[(E)-2-phenylethenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID21084830
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name2-[[4-[(E)-2-phenylethenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2ccc(/C=C/c3ccccc3)cc2)CCC1
InChIInChI=1S/C21H19NO3/c23-20(18-7-4-8-19(18)21(24)25)22-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,22,23)(H,24,25)/b10-9+
InChIKeyNPRDVXQRXRYANZ-MDZDMXLPSA-N
XLogP4.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-2-phenylethenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[4-[(E)-2-phenylethenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid (CID 21084830) is 2-[[4-[(E)-2-phenylethenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[4-[(E)-2-phenylethenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[4-[(E)-2-phenylethenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid is O=C(O)C1=C(C(=O)Nc2ccc(/C=C/c3ccccc3)cc2)CCC1.
What is the InChIKey of 2-[[4-[(E)-2-phenylethenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is NPRDVXQRXRYANZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H19NO3/c23-20(18-7-4-8-19(18)21(24)25)22-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,22,23)(H,24,25)/b10-9+.
What are the key properties of 2-[[4-[(E)-2-phenylethenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
2-[[4-[(E)-2-phenylethenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-2-phenylethenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 21084830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).