2-[(4-methoxyphenyl)-[(4-nitrophenyl)methyl]carbamoyl]benzoic acid

C22H18N2O6 — CID 23850978

IUPAC2-[(4-methoxyphenyl)-[(4-nitrophenyl)methyl]carbamoyl]benzoic acid
SMILESCOc1ccc(N(Cc2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H18N2O6/c1-30-18-12-10-16(11-13-18)23(14-15-6-8-17(9-7-15)24(28)29)21(25)19-4-2-3-5-20(19)22(26)27/h2-13H,14H2,1H3,(H,26,27)
InChIKeyVYAKUKYKTRDANV-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.15
Rot. Bonds7

About 2-[(4-methoxyphenyl)-[(4-nitrophenyl)methyl]carbamoyl]benzoic acid

2-[(4-methoxyphenyl)-[(4-nitrophenyl)methyl]carbamoyl]benzoic acid (PubChem CID 23850978) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)-[(4-nitrophenyl)methyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)-[(4-nitrophenyl)methyl]carbamoyl]benzoic acid
PubChem CID23850978
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name2-[(4-methoxyphenyl)-[(4-nitrophenyl)methyl]carbamoyl]benzoic acid
SMILESCOc1ccc(N(Cc2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H18N2O6/c1-30-18-12-10-16(11-13-18)23(14-15-6-8-17(9-7-15)24(28)29)21(25)19-4-2-3-5-20(19)22(26)27/h2-13H,14H2,1H3,(H,26,27)
InChIKeyVYAKUKYKTRDANV-UHFFFAOYSA-N
XLogP4.15
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
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)methyl]-N-[2-(4-nitrophenyl)ethyl]benzamide
CID 10938001
N-[(4-methoxyphenyl)methyl]-N-methyl-4-nitrobenzamide
CID 7925766
1-N,3-N-dibenzyl-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 10144171
4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline
CID 154621314
N-benzyl-2-(4-nitrophenoxy)-N-phenylacetamide
CID 41161693
N-benzyl-4-fluoro-N-(4-methoxyphenyl)benzamide
CID 3724237
N-benzyl-2-[benzyl(methyl)amino]-N-(4-nitrophenyl)acetamide
CID 23507484
2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid
CID 174174199
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
CID 9298236
butane;ethane;N-ethyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline;propane
CID 142550072
N-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 138347461
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 41110198

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)-[(4-nitrophenyl)methyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[(4-methoxyphenyl)-[(4-nitrophenyl)methyl]carbamoyl]benzoic acid (CID 23850978) is 2-[(4-methoxyphenyl)-[(4-nitrophenyl)methyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)-[(4-nitrophenyl)methyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)-[(4-nitrophenyl)methyl]carbamoyl]benzoic acid is COc1ccc(N(Cc2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)-[(4-nitrophenyl)methyl]carbamoyl]benzoic acid?
The InChIKey is VYAKUKYKTRDANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-30-18-12-10-16(11-13-18)23(14-15-6-8-17(9-7-15)24(28)29)21(25)19-4-2-3-5-20(19)22(26)27/h2-13H,14H2,1H3,(H,26,27).
What are the key properties of 2-[(4-methoxyphenyl)-[(4-nitrophenyl)methyl]carbamoyl]benzoic acid?
2-[(4-methoxyphenyl)-[(4-nitrophenyl)methyl]carbamoyl]benzoic acid has a molecular weight of 406.39 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)-[(4-nitrophenyl)methyl]carbamoyl]benzoic acid is sourced from PubChem (CID 23850978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).