2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide

C21H16ClN3O5 — CID 26252770

IUPAC2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)cc1
InChIInChI=1S/C21H16ClN3O5/c1-30-17-9-6-15(7-10-17)23-20(26)13-2-4-14(5-3-13)24-21(27)18-12-16(25(28)29)8-11-19(18)22/h2-12H,1H3,(H,23,26)(H,24,27)
InChIKeyYFNZSUCGMWHQKF-UHFFFAOYSA-N
MW425.83 g/mol
LogP4.76
Rot. Bonds6

About 2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide

2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide (PubChem CID 26252770) has the molecular formula C21H16ClN3O5 and a molecular weight of 425.83 g/mol. Its IUPAC name is 2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
PubChem CID26252770
Molecular FormulaC21H16ClN3O5
Molecular Weight425.83 g/mol
Exact Mass425.08
IUPAC Name2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)cc1
InChIInChI=1S/C21H16ClN3O5/c1-30-17-9-6-15(7-10-17)23-20(26)13-2-4-14(5-3-13)24-21(27)18-12-16(25(28)29)8-11-19(18)22/h2-12H,1H3,(H,23,26)(H,24,27)
InChIKeyYFNZSUCGMWHQKF-UHFFFAOYSA-N
XLogP4.76
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.83
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
N-(4-methoxyphenyl)-2-(methylamino)-5-nitrobenzamide
CID 4296283
2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide
CID 5217163
2-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-5-nitrobenzamide
CID 46568580
2-iodo-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 60619486
2-chloro-N-(2-hydroxy-5-methoxyphenyl)-5-nitrobenzamide
CID 165355321
N-(4-methoxyphenyl)-5-nitro-2-propan-2-yloxybenzamide
CID 139678187
2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide
CID 19171139
2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide
CID 17358222
2-ethoxy-N-(4-methoxyphenyl)-5-nitrobenzamide
CID 141452154
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
2-methoxy-N-[4-(methylcarbamoyl)phenyl]-5-nitrobenzamide
CID 9158588

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide (CID 26252770) is 2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide is COc1ccc(NC(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)cc1.
What is the InChIKey of 2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide?
The InChIKey is YFNZSUCGMWHQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O5/c1-30-17-9-6-15(7-10-17)23-20(26)13-2-4-14(5-3-13)24-21(27)18-12-16(25(28)29)8-11-19(18)22/h2-12H,1H3,(H,23,26)(H,24,27).
What are the key properties of 2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide?
2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide has a molecular weight of 425.83 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide is sourced from PubChem (CID 26252770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).