2-[N-acetyl-4-(N-acetyl-4-carboxyanilino)anilino]-5-[(E)-2-phenylethenyl]benzoic acid

C32H26N2O6 — CID 18405731

IUPAC2-[N-acetyl-4-(N-acetyl-4-carboxyanilino)anilino]-5-[(E)-2-phenylethenyl]benzoic acid
SMILESCC(=O)N(c1ccc(C(=O)O)cc1)c1ccc(N(C(C)=O)c2ccc(/C=C/c3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C32H26N2O6/c1-21(35)33(26-13-11-25(12-14-26)31(37)38)27-15-17-28(18-16-27)34(22(2)36)30-19-10-24(20-29(30)32(39)40)9-8-23-6-4-3-5-7-23/h3-20H,1-2H3,(H,37,38)(H,39,40)/b9-8+
InChIKeyJTUFBQJZYIMYKF-CMDGGOBGSA-N
MW534.57 g/mol
LogP6.62
Rot. Bonds8

About 2-[N-acetyl-4-(N-acetyl-4-carboxyanilino)anilino]-5-[(E)-2-phenylethenyl]benzoic acid

2-[N-acetyl-4-(N-acetyl-4-carboxyanilino)anilino]-5-[(E)-2-phenylethenyl]benzoic acid (PubChem CID 18405731) has the molecular formula C32H26N2O6 and a molecular weight of 534.57 g/mol. Its IUPAC name is 2-[N-acetyl-4-(N-acetyl-4-carboxyanilino)anilino]-5-[(E)-2-phenylethenyl]benzoic acid.

Molecular Properties

Compound Name2-[N-acetyl-4-(N-acetyl-4-carboxyanilino)anilino]-5-[(E)-2-phenylethenyl]benzoic acid
PubChem CID18405731
Molecular FormulaC32H26N2O6
Molecular Weight534.57 g/mol
Exact Mass534.18
IUPAC Name2-[N-acetyl-4-(N-acetyl-4-carboxyanilino)anilino]-5-[(E)-2-phenylethenyl]benzoic acid
SMILESCC(=O)N(c1ccc(C(=O)O)cc1)c1ccc(N(C(C)=O)c2ccc(/C=C/c3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C32H26N2O6/c1-21(35)33(26-13-11-25(12-14-26)31(37)38)27-15-17-28(18-16-27)34(22(2)36)30-19-10-24(20-29(30)32(39)40)9-8-23-6-4-3-5-7-23/h3-20H,1-2H3,(H,37,38)(H,39,40)/b9-8+
InChIKeyJTUFBQJZYIMYKF-CMDGGOBGSA-N
XLogP6.62
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-acetyl-4-(N-acetyl-4-carboxyanilino)anilino]-5-[(E)-2-phenylethenyl]benzoic acid?
The IUPAC name of 2-[N-acetyl-4-(N-acetyl-4-carboxyanilino)anilino]-5-[(E)-2-phenylethenyl]benzoic acid (CID 18405731) is 2-[N-acetyl-4-(N-acetyl-4-carboxyanilino)anilino]-5-[(E)-2-phenylethenyl]benzoic acid.
What is the SMILES notation for 2-[N-acetyl-4-(N-acetyl-4-carboxyanilino)anilino]-5-[(E)-2-phenylethenyl]benzoic acid?
The canonical SMILES for 2-[N-acetyl-4-(N-acetyl-4-carboxyanilino)anilino]-5-[(E)-2-phenylethenyl]benzoic acid is CC(=O)N(c1ccc(C(=O)O)cc1)c1ccc(N(C(C)=O)c2ccc(/C=C/c3ccccc3)cc2C(=O)O)cc1.
What is the InChIKey of 2-[N-acetyl-4-(N-acetyl-4-carboxyanilino)anilino]-5-[(E)-2-phenylethenyl]benzoic acid?
The InChIKey is JTUFBQJZYIMYKF-CMDGGOBGSA-N. The full InChI is InChI=1S/C32H26N2O6/c1-21(35)33(26-13-11-25(12-14-26)31(37)38)27-15-17-28(18-16-27)34(22(2)36)30-19-10-24(20-29(30)32(39)40)9-8-23-6-4-3-5-7-23/h3-20H,1-2H3,(H,37,38)(H,39,40)/b9-8+.
What are the key properties of 2-[N-acetyl-4-(N-acetyl-4-carboxyanilino)anilino]-5-[(E)-2-phenylethenyl]benzoic acid?
2-[N-acetyl-4-(N-acetyl-4-carboxyanilino)anilino]-5-[(E)-2-phenylethenyl]benzoic acid has a molecular weight of 534.57 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-acetyl-4-(N-acetyl-4-carboxyanilino)anilino]-5-[(E)-2-phenylethenyl]benzoic acid is sourced from PubChem (CID 18405731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).