6-[(4-phenylmethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C21H21NO4 — CID 113218895

IUPAC6-[(4-phenylmethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H21NO4/c23-20(18-8-4-5-9-19(18)21(24)25)22-16-10-12-17(13-11-16)26-14-15-6-2-1-3-7-15/h1-7,10-13,18-19H,8-9,14H2,(H,22,23)(H,24,25)
InChIKeyAGLVZFWFHQYQPT-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.87
Rot. Bonds6

About 6-[(4-phenylmethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(4-phenylmethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 113218895) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 6-[(4-phenylmethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(4-phenylmethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID113218895
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name6-[(4-phenylmethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H21NO4/c23-20(18-8-4-5-9-19(18)21(24)25)22-16-10-12-17(13-11-16)26-14-15-6-2-1-3-7-15/h1-7,10-13,18-19H,8-9,14H2,(H,22,23)(H,24,25)
InChIKeyAGLVZFWFHQYQPT-UHFFFAOYSA-N
XLogP3.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795296
cis-(1R,2S)-3-methylidene-1-N,2-N-bis(4-phenylmethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 2318616
N-[4-(4-phenylmethoxyanilino)phenyl]cyclopropanecarboxamide
CID 112988911
(1S,6S)-6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1114570
2-[[4-[(4-chlorophenyl)methoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 22688975
(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124
cis-(1R,2S)-2-[[4-(2-phenylethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 7299399
(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 869307
(1R,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802027
1-N-butyl-1-N-methyl-2-N-(4-phenylmethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109140200
4-N-(4-phenylmethoxyphenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144415

Frequently Asked Questions

What is the IUPAC name of 6-[(4-phenylmethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(4-phenylmethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 113218895) is 6-[(4-phenylmethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(4-phenylmethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(4-phenylmethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 6-[(4-phenylmethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is AGLVZFWFHQYQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c23-20(18-8-4-5-9-19(18)21(24)25)22-16-10-12-17(13-11-16)26-14-15-6-2-1-3-7-15/h1-7,10-13,18-19H,8-9,14H2,(H,22,23)(H,24,25).
What are the key properties of 6-[(4-phenylmethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(4-phenylmethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-phenylmethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 113218895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).