5-(2-chloro-4-nitrophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide

C21H19ClN2O6 — CID 1424128

IUPAC5-(2-chloro-4-nitrophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc1OC
InChIInChI=1S/C21H19ClN2O6/c1-28-18-6-3-13(11-20(18)29-2)9-10-23-21(25)19-8-7-17(30-19)15-5-4-14(24(26)27)12-16(15)22/h3-8,11-12H,9-10H2,1-2H3,(H,23,25)
InChIKeySGVBDHYNRWMRHS-UHFFFAOYSA-N
MW430.84 g/mol
LogP4.50
Rot. Bonds8

About 5-(2-chloro-4-nitrophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide

5-(2-chloro-4-nitrophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide (PubChem CID 1424128) has the molecular formula C21H19ClN2O6 and a molecular weight of 430.84 g/mol. Its IUPAC name is 5-(2-chloro-4-nitrophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2-chloro-4-nitrophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
PubChem CID1424128
Molecular FormulaC21H19ClN2O6
Molecular Weight430.84 g/mol
Exact Mass430.09
IUPAC Name5-(2-chloro-4-nitrophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc1OC
InChIInChI=1S/C21H19ClN2O6/c1-28-18-6-3-13(11-20(18)29-2)9-10-23-21(25)19-8-7-17(30-19)15-5-4-14(24(26)27)12-16(15)22/h3-8,11-12H,9-10H2,1-2H3,(H,23,25)
InChIKeySGVBDHYNRWMRHS-UHFFFAOYSA-N
XLogP4.50
TPSA103.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloro-4-nitrophenyl)-N-[(3,4-dimethoxyphenyl)methyl]furan-2-carboxamide
CID 9082489
2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide
CID 48586122
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-2-oxochromene-3-carboxamide
CID 1259055
5-(2-chloro-4-nitrophenyl)-N-(4-ethylphenyl)furan-2-carboxamide
CID 1307127
5-(2-chloro-4-nitrophenyl)-N'-(4-ethylbenzoyl)furan-2-carbohydrazide
CID 9088085
4-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 3370322
[2-oxo-2-(prop-2-ynylamino)ethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate
CID 8568937
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfamoylfuran-2-carboxamide
CID 84575585
5-[(4-chlorophenyl)sulfonylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 4104667
N-[2-(4-methoxyphenyl)ethyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide
CID 9150497
5-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide
CID 1093872
N-[2-(4-fluorophenyl)ethyl]-2-methoxy-5-nitrobenzamide
CID 9210501

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-nitrophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide?
The IUPAC name of 5-(2-chloro-4-nitrophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide (CID 1424128) is 5-(2-chloro-4-nitrophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-(2-chloro-4-nitrophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-(2-chloro-4-nitrophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide is COc1ccc(CCNC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc1OC.
What is the InChIKey of 5-(2-chloro-4-nitrophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide?
The InChIKey is SGVBDHYNRWMRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O6/c1-28-18-6-3-13(11-20(18)29-2)9-10-23-21(25)19-8-7-17(30-19)15-5-4-14(24(26)27)12-16(15)22/h3-8,11-12H,9-10H2,1-2H3,(H,23,25).
What are the key properties of 5-(2-chloro-4-nitrophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide?
5-(2-chloro-4-nitrophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide has a molecular weight of 430.84 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-nitrophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 1424128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).