6-[(3-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate

C17H20NO4- — CID 4744744

IUPAC6-[(3-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOc1cccc(NC(=O)C2CC(C)=C(C)CC2C(=O)[O-])c1
InChIInChI=1S/C17H21NO4/c1-10-7-14(15(17(20)21)8-11(10)2)16(19)18-12-5-4-6-13(9-12)22-3/h4-6,9,14-15H,7-8H2,1-3H3,(H,18,19)(H,20,21)/p-1
InChIKeyWOALXUBOIUFZFN-UHFFFAOYSA-M
MW302.35 g/mol
LogP1.75
Rot. Bonds4

About 6-[(3-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate

6-[(3-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 4744744) has the molecular formula C17H20NO4- and a molecular weight of 302.35 g/mol. Its IUPAC name is 6-[(3-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name6-[(3-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID4744744
Molecular FormulaC17H20NO4-
Molecular Weight302.35 g/mol
Exact Mass302.14
IUPAC Name6-[(3-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOc1cccc(NC(=O)C2CC(C)=C(C)CC2C(=O)[O-])c1
InChIInChI=1S/C17H21NO4/c1-10-7-14(15(17(20)21)8-11(10)2)16(19)18-12-5-4-6-13(9-12)22-3/h4-6,9,14-15H,7-8H2,1-3H3,(H,18,19)(H,20,21)/p-1
InChIKeyWOALXUBOIUFZFN-UHFFFAOYSA-M
XLogP1.75
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-6-[(4-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7438847
(1S,6S)-3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7310023
3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744774
(1R,2R,4S)-N-(3-methoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11878071
(1R,2S,3S,4R)-3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23306820
1-N-(2-methoxyphenyl)-2-N-(3-methoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109143314
(1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7409849
2-N-(4-ethylphenyl)-1-N-(3-methoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109142087
1-N-(2,5-dimethoxyphenyl)-2-N-(3-methoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109143373
(1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7214574
(1S,2R,3S,4R)-2-N,3-N-bis(3-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 6967054
1-N-(3-methoxyphenyl)-2-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109143378

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of 6-[(3-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (CID 4744744) is 6-[(3-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 6-[(3-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for 6-[(3-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is COc1cccc(NC(=O)C2CC(C)=C(C)CC2C(=O)[O-])c1.
What is the InChIKey of 6-[(3-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is WOALXUBOIUFZFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21NO4/c1-10-7-14(15(17(20)21)8-11(10)2)16(19)18-12-5-4-6-13(9-12)22-3/h4-6,9,14-15H,7-8H2,1-3H3,(H,18,19)(H,20,21)/p-1.
What are the key properties of 6-[(3-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
6-[(3-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 302.35 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 4744744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).