4-[3-(methylcarbamoyl)benzoyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid

C30H24N2O6 — CID 122538500

IUPAC4-[3-(methylcarbamoyl)benzoyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid
SMILESCNC(=O)c1cccc(C(=O)c2ccc(C(=O)O)c(C(=O)Nc3ccc(Oc4ccc(C)cc4)cc3)c2)c1
InChIInChI=1S/C30H24N2O6/c1-18-6-11-23(12-7-18)38-24-13-9-22(10-14-24)32-29(35)26-17-20(8-15-25(26)30(36)37)27(33)19-4-3-5-21(16-19)28(34)31-2/h3-17H,1-2H3,(H,31,34)(H,32,35)(H,36,37)
InChIKeyXUFXQEPFYLOWEH-UHFFFAOYSA-N
MW508.53 g/mol
LogP5.33
Rot. Bonds8

About 4-[3-(methylcarbamoyl)benzoyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid

4-[3-(methylcarbamoyl)benzoyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid (PubChem CID 122538500) has the molecular formula C30H24N2O6 and a molecular weight of 508.53 g/mol. Its IUPAC name is 4-[3-(methylcarbamoyl)benzoyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(methylcarbamoyl)benzoyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid
PubChem CID122538500
Molecular FormulaC30H24N2O6
Molecular Weight508.53 g/mol
Exact Mass508.16
IUPAC Name4-[3-(methylcarbamoyl)benzoyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid
SMILESCNC(=O)c1cccc(C(=O)c2ccc(C(=O)O)c(C(=O)Nc3ccc(Oc4ccc(C)cc4)cc3)c2)c1
InChIInChI=1S/C30H24N2O6/c1-18-6-11-23(12-7-18)38-24-13-9-22(10-14-24)32-29(35)26-17-20(8-15-25(26)30(36)37)27(33)19-4-3-5-21(16-19)28(34)31-2/h3-17H,1-2H3,(H,31,34)(H,32,35)(H,36,37)
InChIKeyXUFXQEPFYLOWEH-UHFFFAOYSA-N
XLogP5.33
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid
CID 20750530
4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]sulfonyl-2-(methylcarbamoyl)benzoic acid
CID 140551195
2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]benzoic acid
CID 90076016
4-[3-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propylcarbamoyl]-4-carboxybenzoyl]-2-(methylcarbamoyl)benzoic acid;4-[4-carboxy-3-[[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(methylcarbamoyl)benzoic acid;methane
CID 161227667
2-[[4-[4-(disilanylamino)phenoxy]phenyl]carbamoyl]-5-[[4-(4-methylphenoxy)phenyl]carbamoyl]terephthalic acid
CID 137331119
1-N,3-N-bis(4-phenoxyphenyl)benzene-1,3-dicarboxamide
CID 3090014
2-(methylcarbamoyl)-5-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]benzoic acid
CID 20713242
5-(3-acetyl-4-formyloxybenzoyl)-2-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]benzoic acid
CID 166007053
5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid
CID 118520306
[4-[4-[3-(4-methoxybenzoyl)benzoyl]phenoxy]phenyl]-(4-methylphenyl)methanone;[4-[4-[4-(4-methoxybenzoyl)benzoyl]phenoxy]phenyl]-(4-methylphenyl)methanone;(4-methoxyphenyl)-[3-[4-(4-methylphenoxy)benzoyl]phenyl]methanone;(4-methoxyphenyl)-[4-[4-(4-methylphenoxy)benzoyl]phenyl]methanone
CID 160674185
3-(difluoromethoxy)-N-[4-(4-methylphenoxy)phenyl]benzamide
CID 7925214
2-[(3-aminobenzoyl)amino]-N-[4-(4-methylphenoxy)phenyl]benzamide
CID 17261173

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylcarbamoyl)benzoyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[3-(methylcarbamoyl)benzoyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid (CID 122538500) is 4-[3-(methylcarbamoyl)benzoyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[3-(methylcarbamoyl)benzoyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[3-(methylcarbamoyl)benzoyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid is CNC(=O)c1cccc(C(=O)c2ccc(C(=O)O)c(C(=O)Nc3ccc(Oc4ccc(C)cc4)cc3)c2)c1.
What is the InChIKey of 4-[3-(methylcarbamoyl)benzoyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid?
The InChIKey is XUFXQEPFYLOWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O6/c1-18-6-11-23(12-7-18)38-24-13-9-22(10-14-24)32-29(35)26-17-20(8-15-25(26)30(36)37)27(33)19-4-3-5-21(16-19)28(34)31-2/h3-17H,1-2H3,(H,31,34)(H,32,35)(H,36,37).
What are the key properties of 4-[3-(methylcarbamoyl)benzoyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid?
4-[3-(methylcarbamoyl)benzoyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid has a molecular weight of 508.53 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylcarbamoyl)benzoyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 122538500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).