3-chloro-4-[(5,8-diphenylnaphthalene-2-carbonyl)amino]benzoic acid

C30H20ClNO3 — CID 90681018

IUPAC3-chloro-4-[(5,8-diphenylnaphthalene-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc3c(-c4ccccc4)ccc(-c4ccccc4)c3c2)c(Cl)c1
InChIInChI=1S/C30H20ClNO3/c31-27-18-22(30(34)35)12-16-28(27)32-29(33)21-11-13-25-23(19-7-3-1-4-8-19)14-15-24(26(25)17-21)20-9-5-2-6-10-20/h1-18H,(H,32,33)(H,34,35)
InChIKeyBLSRFKXIRXZLSV-UHFFFAOYSA-N
MW477.95 g/mol
LogP7.78
Rot. Bonds5

About 3-chloro-4-[(5,8-diphenylnaphthalene-2-carbonyl)amino]benzoic acid

3-chloro-4-[(5,8-diphenylnaphthalene-2-carbonyl)amino]benzoic acid (PubChem CID 90681018) has the molecular formula C30H20ClNO3 and a molecular weight of 477.95 g/mol. Its IUPAC name is 3-chloro-4-[(5,8-diphenylnaphthalene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(5,8-diphenylnaphthalene-2-carbonyl)amino]benzoic acid
PubChem CID90681018
Molecular FormulaC30H20ClNO3
Molecular Weight477.95 g/mol
Exact Mass477.11
IUPAC Name3-chloro-4-[(5,8-diphenylnaphthalene-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc3c(-c4ccccc4)ccc(-c4ccccc4)c3c2)c(Cl)c1
InChIInChI=1S/C30H20ClNO3/c31-27-18-22(30(34)35)12-16-28(27)32-29(33)21-11-13-25-23(19-7-3-1-4-8-19)14-15-24(26(25)17-21)20-9-5-2-6-10-20/h1-18H,(H,32,33)(H,34,35)
InChIKeyBLSRFKXIRXZLSV-UHFFFAOYSA-N
XLogP7.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.95
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5,8-diphenylnaphthalene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 3-chloro-4-[(5,8-diphenylnaphthalene-2-carbonyl)amino]benzoic acid (CID 90681018) is 3-chloro-4-[(5,8-diphenylnaphthalene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(5,8-diphenylnaphthalene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[(5,8-diphenylnaphthalene-2-carbonyl)amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2ccc3c(-c4ccccc4)ccc(-c4ccccc4)c3c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(5,8-diphenylnaphthalene-2-carbonyl)amino]benzoic acid?
The InChIKey is BLSRFKXIRXZLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClNO3/c31-27-18-22(30(34)35)12-16-28(27)32-29(33)21-11-13-25-23(19-7-3-1-4-8-19)14-15-24(26(25)17-21)20-9-5-2-6-10-20/h1-18H,(H,32,33)(H,34,35).
What are the key properties of 3-chloro-4-[(5,8-diphenylnaphthalene-2-carbonyl)amino]benzoic acid?
3-chloro-4-[(5,8-diphenylnaphthalene-2-carbonyl)amino]benzoic acid has a molecular weight of 477.95 g/mol, XLogP of 7.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5,8-diphenylnaphthalene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 90681018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).