4-[(8-hydroxy-5,5-dimethyl-8-quinolin-3-yl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid

C29H26N2O4 — CID 67742572

IUPAC4-[(8-hydroxy-5,5-dimethyl-8-quinolin-3-yl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid
SMILESCC1(C)CCC(O)(c2cnc3ccccc3c2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C29H26N2O4/c1-28(2)13-14-29(35,21-15-19-5-3-4-6-25(19)30-17-21)24-16-20(9-12-23(24)28)26(32)31-22-10-7-18(8-11-22)27(33)34/h3-12,15-17,35H,13-14H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyINNWVAHNDQBPNQ-UHFFFAOYSA-N
MW466.54 g/mol
LogP5.49
Rot. Bonds4

About 4-[(8-hydroxy-5,5-dimethyl-8-quinolin-3-yl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid

4-[(8-hydroxy-5,5-dimethyl-8-quinolin-3-yl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid (PubChem CID 67742572) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is 4-[(8-hydroxy-5,5-dimethyl-8-quinolin-3-yl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(8-hydroxy-5,5-dimethyl-8-quinolin-3-yl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid
PubChem CID67742572
Molecular FormulaC29H26N2O4
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC Name4-[(8-hydroxy-5,5-dimethyl-8-quinolin-3-yl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid
SMILESCC1(C)CCC(O)(c2cnc3ccccc3c2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C29H26N2O4/c1-28(2)13-14-29(35,21-15-19-5-3-4-6-25(19)30-17-21)24-16-20(9-12-23(24)28)26(32)31-22-10-7-18(8-11-22)27(33)34/h3-12,15-17,35H,13-14H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyINNWVAHNDQBPNQ-UHFFFAOYSA-N
XLogP5.49
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-hydroxy-5,5-dimethyl-8-quinolin-3-yl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(8-hydroxy-5,5-dimethyl-8-quinolin-3-yl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid (CID 67742572) is 4-[(8-hydroxy-5,5-dimethyl-8-quinolin-3-yl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(8-hydroxy-5,5-dimethyl-8-quinolin-3-yl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(8-hydroxy-5,5-dimethyl-8-quinolin-3-yl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid is CC1(C)CCC(O)(c2cnc3ccccc3c2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[(8-hydroxy-5,5-dimethyl-8-quinolin-3-yl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid?
The InChIKey is INNWVAHNDQBPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4/c1-28(2)13-14-29(35,21-15-19-5-3-4-6-25(19)30-17-21)24-16-20(9-12-23(24)28)26(32)31-22-10-7-18(8-11-22)27(33)34/h3-12,15-17,35H,13-14H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 4-[(8-hydroxy-5,5-dimethyl-8-quinolin-3-yl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid?
4-[(8-hydroxy-5,5-dimethyl-8-quinolin-3-yl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid has a molecular weight of 466.54 g/mol, XLogP of 5.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-hydroxy-5,5-dimethyl-8-quinolin-3-yl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 67742572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).