4-[[5,5-dimethyl-8-[4-(morpholine-4-carbonyl)phenyl]-6H-naphthalen-2-yl]carbamoyl]benzoic acid

C31H30N2O5 — CID 177372383

IUPAC4-[[5,5-dimethyl-8-[4-(morpholine-4-carbonyl)phenyl]-6H-naphthalen-2-yl]carbamoyl]benzoic acid
SMILESCC1(C)CC=C(c2ccc(C(=O)N3CCOCC3)cc2)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C31H30N2O5/c1-31(2)14-13-25(20-3-7-22(8-4-20)29(35)33-15-17-38-18-16-33)26-19-24(11-12-27(26)31)32-28(34)21-5-9-23(10-6-21)30(36)37/h3-13,19H,14-18H2,1-2H3,(H,32,34)(H,36,37)
InChIKeyIFVXDIGDQOEHCW-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.22
Rot. Bonds5

About 4-[[5,5-dimethyl-8-[4-(morpholine-4-carbonyl)phenyl]-6H-naphthalen-2-yl]carbamoyl]benzoic acid

4-[[5,5-dimethyl-8-[4-(morpholine-4-carbonyl)phenyl]-6H-naphthalen-2-yl]carbamoyl]benzoic acid (PubChem CID 177372383) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-[[5,5-dimethyl-8-[4-(morpholine-4-carbonyl)phenyl]-6H-naphthalen-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[5,5-dimethyl-8-[4-(morpholine-4-carbonyl)phenyl]-6H-naphthalen-2-yl]carbamoyl]benzoic acid
PubChem CID177372383
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Name4-[[5,5-dimethyl-8-[4-(morpholine-4-carbonyl)phenyl]-6H-naphthalen-2-yl]carbamoyl]benzoic acid
SMILESCC1(C)CC=C(c2ccc(C(=O)N3CCOCC3)cc2)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C31H30N2O5/c1-31(2)14-13-25(20-3-7-22(8-4-20)29(35)33-15-17-38-18-16-33)26-19-24(11-12-27(26)31)32-28(34)21-5-9-23(10-6-21)30(36)37/h3-13,19H,14-18H2,1-2H3,(H,32,34)(H,36,37)
InChIKeyIFVXDIGDQOEHCW-UHFFFAOYSA-N
XLogP5.22
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[5,5-dimethyl-8-[4-(morpholine-4-carbonyl)phenyl]-6H-naphthalen-2-yl]carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tamibarotene
CID 108143
3-[[3-(4-Morpholinyl)-1,4-dioxo-2-naphthalenyl]amino]benzoic acid
CID 1385360
2'-({3-[(2-Methylpropyl)carbamoyl]phenyl}carbamoyl)biphenyl-2-carboxylic acid
CID 3353161
4-[(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid
CID 14186449
4-[(3-Amino-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid
CID 14186452
4-[4-[[6-[(Dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]carbamoyl]phenyl]benzoic acid
CID 21939881
4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 52932793
4-((2S,4R)-1-Acetyl-2-methyl-4-(phenylamino)-1,2,3,4-tetrahydroquinolin-6-yl)benzoic acid
CID 68184871
4-[(1,8-Dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)carbamoyl]benzoic acid
CID 14186455
3-{4-[2-(4-tert-Butyl-phenyl)-2-(4-hydroxymethyl-phenylcarbamoyl)-ethyl]-benzoylamino}-propionic acid
CID 44304771
2-[2-[(3-carbamoylphenyl)carbamoyl]-4-(methylamino)phenyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]benzoic acid
CID 44421831
5-morpholin-4-yl-2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid
CID 76324863

Frequently Asked Questions

What is the IUPAC name of 4-[[5,5-dimethyl-8-[4-(morpholine-4-carbonyl)phenyl]-6H-naphthalen-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[5,5-dimethyl-8-[4-(morpholine-4-carbonyl)phenyl]-6H-naphthalen-2-yl]carbamoyl]benzoic acid (CID 177372383) is 4-[[5,5-dimethyl-8-[4-(morpholine-4-carbonyl)phenyl]-6H-naphthalen-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[5,5-dimethyl-8-[4-(morpholine-4-carbonyl)phenyl]-6H-naphthalen-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[5,5-dimethyl-8-[4-(morpholine-4-carbonyl)phenyl]-6H-naphthalen-2-yl]carbamoyl]benzoic acid is CC1(C)CC=C(c2ccc(C(=O)N3CCOCC3)cc2)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[[5,5-dimethyl-8-[4-(morpholine-4-carbonyl)phenyl]-6H-naphthalen-2-yl]carbamoyl]benzoic acid?
The InChIKey is IFVXDIGDQOEHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-31(2)14-13-25(20-3-7-22(8-4-20)29(35)33-15-17-38-18-16-33)26-19-24(11-12-27(26)31)32-28(34)21-5-9-23(10-6-21)30(36)37/h3-13,19H,14-18H2,1-2H3,(H,32,34)(H,36,37).
What are the key properties of 4-[[5,5-dimethyl-8-[4-(morpholine-4-carbonyl)phenyl]-6H-naphthalen-2-yl]carbamoyl]benzoic acid?
4-[[5,5-dimethyl-8-[4-(morpholine-4-carbonyl)phenyl]-6H-naphthalen-2-yl]carbamoyl]benzoic acid has a molecular weight of 510.59 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,5-dimethyl-8-[4-(morpholine-4-carbonyl)phenyl]-6H-naphthalen-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 177372383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).