ethyl 1-[(2-chlorophenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate

C22H24ClNO6 — CID 71720434

IUPACethyl 1-[(2-chlorophenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)Nc2ccccc2Cl)CC1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H24ClNO6/c1-5-30-21(26)22(20(25)24-16-9-7-6-8-15(16)23)12-14(22)13-10-17(27-2)19(29-4)18(11-13)28-3/h6-11,14H,5,12H2,1-4H3,(H,24,25)
InChIKeyLUXJCQJRSKGJIV-UHFFFAOYSA-N
MW433.89 g/mol
LogP4.04
Rot. Bonds8

About ethyl 1-[(2-chlorophenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate

ethyl 1-[(2-chlorophenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate (PubChem CID 71720434) has the molecular formula C22H24ClNO6 and a molecular weight of 433.89 g/mol. Its IUPAC name is ethyl 1-[(2-chlorophenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-chlorophenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
PubChem CID71720434
Molecular FormulaC22H24ClNO6
Molecular Weight433.89 g/mol
Exact Mass433.13
IUPAC Nameethyl 1-[(2-chlorophenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)Nc2ccccc2Cl)CC1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H24ClNO6/c1-5-30-21(26)22(20(25)24-16-9-7-6-8-15(16)23)12-14(22)13-10-17(27-2)19(29-4)18(11-13)28-3/h6-11,14H,5,12H2,1-4H3,(H,24,25)
InChIKeyLUXJCQJRSKGJIV-UHFFFAOYSA-N
XLogP4.04
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cis-ethyl (1S,2S)-1-(2-phenylethylcarbamoyl)-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
CID 86302942
cis-ethyl (1S,2S)-1-[(4-methylphenyl)methylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
CID 71562176
cis-ethyl (1S,2S)-1-[2-(2-fluorophenyl)ethylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
CID 71562289
N-(2-chlorophenyl)-N'-(3,4,5-trimethoxyphenyl)propanediamide
CID 108954919
diethyl 2-(2-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 12641252
trans-diethyl (2R,4S)-4-(3,4-dimethoxyphenyl)-2-hydroxy-3,3-diphenylcyclopentane-1,1-dicarboxylate
CID 132571858
ethyl 1-[(2-nitrophenyl)carbamoyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 86304821
diethyl (2R)-2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 6933747
ethyl 1-(2-chloroanilino)cyclopropane-1-carboxylate
CID 103439478
2-[2-bromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-6-methoxyphenoxy]-N-(2-chlorophenyl)acetamide
CID 126265816
ethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate
CID 55067667
ethyl 1-(2-chloroanilino)-3-methoxycyclohexane-1-carboxylate
CID 106872998

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-chlorophenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[(2-chlorophenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate (CID 71720434) is ethyl 1-[(2-chlorophenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(2-chlorophenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[(2-chlorophenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate is CCOC(=O)C1(C(=O)Nc2ccccc2Cl)CC1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 1-[(2-chlorophenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate?
The InChIKey is LUXJCQJRSKGJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO6/c1-5-30-21(26)22(20(25)24-16-9-7-6-8-15(16)23)12-14(22)13-10-17(27-2)19(29-4)18(11-13)28-3/h6-11,14H,5,12H2,1-4H3,(H,24,25).
What are the key properties of ethyl 1-[(2-chlorophenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate?
ethyl 1-[(2-chlorophenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate has a molecular weight of 433.89 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-chlorophenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 71720434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).