1-[(4-methoxyphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid

C21H23NO7 — CID 86302896

IUPAC1-[(4-methoxyphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1ccc(NC(=O)C2(C(=O)O)CC2c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C21H23NO7/c1-26-14-7-5-13(6-8-14)22-19(23)21(20(24)25)11-15(21)12-9-16(27-2)18(29-4)17(10-12)28-3/h5-10,15H,11H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyBCOFWTGCQOYUFU-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.92
Rot. Bonds8

About 1-[(4-methoxyphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid

1-[(4-methoxyphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid (PubChem CID 86302896) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid
PubChem CID86302896
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name1-[(4-methoxyphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1ccc(NC(=O)C2(C(=O)O)CC2c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C21H23NO7/c1-26-14-7-5-13(6-8-14)22-19(23)21(20(24)25)11-15(21)12-9-16(27-2)18(29-4)17(10-12)28-3/h5-10,15H,11H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyBCOFWTGCQOYUFU-UHFFFAOYSA-N
XLogP2.92
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 82122753
methyl 2-(4-nitrophenyl)-1-[(3,4,5-trimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylate
CID 166175313
(4S)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111554
N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2665020
1-N'-(2,4-dimethoxyphenyl)-1-N-(4-methoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108983060
4-methoxy-N-(3,4,5-trimethoxyphenyl)benzamide
CID 4198373
cis-ethyl (1S,2S)-1-[(4-methylphenyl)methylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
CID 71562176
cis-ethyl (1S,2S)-1-(2-phenylethylcarbamoyl)-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
CID 86302942
1-[(3,4-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 55034788
2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
CID 174158364
N-(4-methoxyphenyl)-2-methyloxirane-2-carboxamide
CID 87336938
(5S)-N-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503947

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(4-methoxyphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid (CID 86302896) is 1-[(4-methoxyphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid is COc1ccc(NC(=O)C2(C(=O)O)CC2c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is BCOFWTGCQOYUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7/c1-26-14-7-5-13(6-8-14)22-19(23)21(20(24)25)11-15(21)12-9-16(27-2)18(29-4)17(10-12)28-3/h5-10,15H,11H2,1-4H3,(H,22,23)(H,24,25).
What are the key properties of 1-[(4-methoxyphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid?
1-[(4-methoxyphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 401.42 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 86302896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).