5-(3-acetyl-4-formyloxybenzoyl)-2-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]benzoic acid

C31H24N2O8 — CID 166007053

IUPAC5-(3-acetyl-4-formyloxybenzoyl)-2-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]benzoic acid
SMILESCNc1ccc(Oc2ccc(NC(=O)c3ccc(C(=O)c4ccc(OC=O)c(C(C)=O)c4)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C31H24N2O8/c1-18(35)26-15-20(4-14-28(26)40-17-34)29(36)19-3-13-25(27(16-19)31(38)39)30(37)33-22-7-11-24(12-8-22)41-23-9-5-21(32-2)6-10-23/h3-17,32H,1-2H3,(H,33,37)(H,38,39)
InChIKeyWALPEZXOWDWXAO-UHFFFAOYSA-N
MW552.54 g/mol
LogP5.44
Rot. Bonds11

About 5-(3-acetyl-4-formyloxybenzoyl)-2-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]benzoic acid

5-(3-acetyl-4-formyloxybenzoyl)-2-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]benzoic acid (PubChem CID 166007053) has the molecular formula C31H24N2O8 and a molecular weight of 552.54 g/mol. Its IUPAC name is 5-(3-acetyl-4-formyloxybenzoyl)-2-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name5-(3-acetyl-4-formyloxybenzoyl)-2-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]benzoic acid
PubChem CID166007053
Molecular FormulaC31H24N2O8
Molecular Weight552.54 g/mol
Exact Mass552.15
IUPAC Name5-(3-acetyl-4-formyloxybenzoyl)-2-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]benzoic acid
SMILESCNc1ccc(Oc2ccc(NC(=O)c3ccc(C(=O)c4ccc(OC=O)c(C(C)=O)c4)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C31H24N2O8/c1-18(35)26-15-20(4-14-28(26)40-17-34)29(36)19-3-13-25(27(16-19)31(38)39)30(37)33-22-7-11-24(12-8-22)41-23-9-5-21(32-2)6-10-23/h3-17,32H,1-2H3,(H,33,37)(H,38,39)
InChIKeyWALPEZXOWDWXAO-UHFFFAOYSA-N
XLogP5.44
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.54
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[3-(methylcarbamoyl)benzoyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid
CID 122538500
4-[4-[2-[4-(3-acetyl-4-formyloxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]benzoic acid
CID 167659277
2-formyloxy-4-(methylamino)benzoic acid
CID 174486890
3-[[4-(4-acetyl-2,5-dimethylphenyl)-2,5-dimethylbenzoyl]amino]-5-(methylamino)benzoic acid;4-(4-acetyl-2,5-dimethylphenyl)-2,5-dimethyl-N-[4-[4-(methylamino)phenoxy]phenyl]benzamide
CID 91032338
5-[2-[4-[[4-(4-aminophenoxy)phenyl]carbamoyl]-3-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid
CID 135299312
4-(4-acetylphenoxy)-N-[4-[[4-(methylamino)phenyl]methyl]phenyl]benzamide
CID 23531471
4-[4-[(4-bromobenzoyl)amino]phenoxy]phthalic acid
CID 1249686
2-[[4-[4-(disilanylamino)phenoxy]phenyl]carbamoyl]-5-[[4-(4-methylphenoxy)phenyl]carbamoyl]terephthalic acid
CID 137331119
5-[(4-phenoxyphenyl)carbamoyl]benzene-1,2,3,4-tetracarboxylic acid
CID 139671784
4-(phenylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 21240166
4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid
CID 1113230
4-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22784713

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetyl-4-formyloxybenzoyl)-2-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 5-(3-acetyl-4-formyloxybenzoyl)-2-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]benzoic acid (CID 166007053) is 5-(3-acetyl-4-formyloxybenzoyl)-2-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 5-(3-acetyl-4-formyloxybenzoyl)-2-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 5-(3-acetyl-4-formyloxybenzoyl)-2-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]benzoic acid is CNc1ccc(Oc2ccc(NC(=O)c3ccc(C(=O)c4ccc(OC=O)c(C(C)=O)c4)cc3C(=O)O)cc2)cc1.
What is the InChIKey of 5-(3-acetyl-4-formyloxybenzoyl)-2-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]benzoic acid?
The InChIKey is WALPEZXOWDWXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O8/c1-18(35)26-15-20(4-14-28(26)40-17-34)29(36)19-3-13-25(27(16-19)31(38)39)30(37)33-22-7-11-24(12-8-22)41-23-9-5-21(32-2)6-10-23/h3-17,32H,1-2H3,(H,33,37)(H,38,39).
What are the key properties of 5-(3-acetyl-4-formyloxybenzoyl)-2-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]benzoic acid?
5-(3-acetyl-4-formyloxybenzoyl)-2-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]benzoic acid has a molecular weight of 552.54 g/mol, XLogP of 5.44, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetyl-4-formyloxybenzoyl)-2-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 166007053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).