methyl 2-(4-nitrophenyl)-1-[(3,4,5-trimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylate

C21H22N2O8 — CID 166175313

IUPACmethyl 2-(4-nitrophenyl)-1-[(3,4,5-trimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)Nc2cc(OC)c(OC)c(OC)c2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N2O8/c1-28-16-9-13(10-17(29-2)18(16)30-3)22-19(24)21(20(25)31-4)11-15(21)12-5-7-14(8-6-12)23(26)27/h5-10,15H,11H2,1-4H3,(H,22,24)
InChIKeyCZQFWKFYQNPQAN-UHFFFAOYSA-N
MW430.41 g/mol
LogP2.91
Rot. Bonds8

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

methyl 2-(4-nitrophenyl)-1-[(3,4,5-trimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylate (PubChem CID 166175313) has the molecular formula C21H22N2O8 and a molecular weight of 430.41 g/mol. Its IUPAC name is methyl 2-(4-nitrophenyl)-1-[(3,4,5-trimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-nitrophenyl)-1-[(3,4,5-trimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylate
PubChem CID166175313
Molecular FormulaC21H22N2O8
Molecular Weight430.41 g/mol
Exact Mass430.14
IUPAC Namemethyl 2-(4-nitrophenyl)-1-[(3,4,5-trimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)Nc2cc(OC)c(OC)c(OC)c2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N2O8/c1-28-16-9-13(10-17(29-2)18(16)30-3)22-19(24)21(20(25)31-4)11-15(21)12-5-7-14(8-6-12)23(26)27/h5-10,15H,11H2,1-4H3,(H,22,24)
InChIKeyCZQFWKFYQNPQAN-UHFFFAOYSA-N
XLogP2.91
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-(4-nitrophenyl)-1-[(3,4,5-trimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-methoxyphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 86302896
3,4,5-trimethoxy-N'-(4-nitrophenyl)benzohydrazide
CID 3705652
ethyl 1-[(2-chlorophenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
CID 71720434
4-bromo-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26697659
1-amino-N-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide
CID 65464390
N-(3-hydroxy-4,5-dimethoxyphenyl)adamantane-1-carboxamide
CID 4018470
N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline
CID 9279315
methyl (5S)-3-hydroxy-5-(4-nitrophenyl)dioxolane-3-carboxylate
CID 135000813
1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62881395
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
N-(3,4,5-trimethoxyphenyl)cyclopentanecarboxamide
CID 7741672
cis-ethyl (1S,2S)-1-[(4-methylphenyl)methylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
CID 71562176

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-nitrophenyl)-1-[(3,4,5-trimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-(4-nitrophenyl)-1-[(3,4,5-trimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylate (CID 166175313) is methyl 2-(4-nitrophenyl)-1-[(3,4,5-trimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-(4-nitrophenyl)-1-[(3,4,5-trimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-(4-nitrophenyl)-1-[(3,4,5-trimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylate is COC(=O)C1(C(=O)Nc2cc(OC)c(OC)c(OC)c2)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-(4-nitrophenyl)-1-[(3,4,5-trimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylate?
The InChIKey is CZQFWKFYQNPQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O8/c1-28-16-9-13(10-17(29-2)18(16)30-3)22-19(24)21(20(25)31-4)11-15(21)12-5-7-14(8-6-12)23(26)27/h5-10,15H,11H2,1-4H3,(H,22,24).
What are the key properties of methyl 2-(4-nitrophenyl)-1-[(3,4,5-trimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylate?
methyl 2-(4-nitrophenyl)-1-[(3,4,5-trimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylate has a molecular weight of 430.41 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-nitrophenyl)-1-[(3,4,5-trimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 166175313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).