6-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C20H20N2O5 — CID 4592767

IUPAC6-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(NCc1ccco1)c1ccccc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C20H20N2O5/c23-18(21-12-13-6-5-11-27-13)16-9-3-4-10-17(16)22-19(24)14-7-1-2-8-15(14)20(25)26/h1-6,9-11,14-15H,7-8,12H2,(H,21,23)(H,22,24)(H,25,26)
InChIKeySTQFQNBZRUSIST-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.82
Rot. Bonds6

About 6-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 4592767) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 6-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID4592767
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name6-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(NCc1ccco1)c1ccccc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C20H20N2O5/c23-18(21-12-13-6-5-11-27-13)16-9-3-4-10-17(16)22-19(24)14-7-1-2-8-15(14)20(25)26/h1-6,9-11,14-15H,7-8,12H2,(H,21,23)(H,22,24)(H,25,26)
InChIKeySTQFQNBZRUSIST-UHFFFAOYSA-N
XLogP2.82
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 8893563
(1S,6S)-6-[[2-(2-phenylethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1236317
2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 747081
6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 78429350
(1S,6S)-6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958323
2-[(2-bromoacetyl)amino]-N-(furan-2-ylmethyl)benzamide
CID 112547104
N,N'-bis[2-(furan-2-ylmethylcarbamoyl)phenyl]hexanediamide
CID 4938791
N-(furan-2-ylmethyl)-2-[(4-phenylbenzoyl)amino]benzamide
CID 989147
6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45330903
(1R,6R)-6-[[2-(dimethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 34355646
2-(3-cyclopentylpropanoylamino)-N-(furan-2-ylmethyl)benzamide
CID 16576953
2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 26551359

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 4592767) is 6-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(NCc1ccco1)c1ccccc1NC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is STQFQNBZRUSIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c23-18(21-12-13-6-5-11-27-13)16-9-3-4-10-17(16)22-19(24)14-7-1-2-8-15(14)20(25)26/h1-6,9-11,14-15H,7-8,12H2,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 6-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 4592767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).