4-[[5,5-dimethyl-8-[4-(morpholin-4-ylmethyl)phenyl]-6H-naphthalene-2-carbonyl]amino]benzoic acid

C31H32N2O4 — CID 177372375

IUPAC4-[[5,5-dimethyl-8-[4-(morpholin-4-ylmethyl)phenyl]-6H-naphthalene-2-carbonyl]amino]benzoic acid
SMILESCC1(C)CC=C(c2ccc(CN3CCOCC3)cc2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C31H32N2O4/c1-31(2)14-13-26(22-5-3-21(4-6-22)20-33-15-17-37-18-16-33)27-19-24(9-12-28(27)31)29(34)32-25-10-7-23(8-11-25)30(35)36/h3-13,19H,14-18,20H2,1-2H3,(H,32,34)(H,35,36)
InChIKeyVTSHJCSZMTWEJL-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.58
Rot. Bonds6

About 4-[[5,5-dimethyl-8-[4-(morpholin-4-ylmethyl)phenyl]-6H-naphthalene-2-carbonyl]amino]benzoic acid

4-[[5,5-dimethyl-8-[4-(morpholin-4-ylmethyl)phenyl]-6H-naphthalene-2-carbonyl]amino]benzoic acid (PubChem CID 177372375) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-[[5,5-dimethyl-8-[4-(morpholin-4-ylmethyl)phenyl]-6H-naphthalene-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5,5-dimethyl-8-[4-(morpholin-4-ylmethyl)phenyl]-6H-naphthalene-2-carbonyl]amino]benzoic acid
PubChem CID177372375
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name4-[[5,5-dimethyl-8-[4-(morpholin-4-ylmethyl)phenyl]-6H-naphthalene-2-carbonyl]amino]benzoic acid
SMILESCC1(C)CC=C(c2ccc(CN3CCOCC3)cc2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C31H32N2O4/c1-31(2)14-13-26(22-5-3-21(4-6-22)20-33-15-17-37-18-16-33)27-19-24(9-12-28(27)31)29(34)32-25-10-7-23(8-11-25)30(35)36/h3-13,19H,14-18,20H2,1-2H3,(H,32,34)(H,35,36)
InChIKeyVTSHJCSZMTWEJL-UHFFFAOYSA-N
XLogP5.58
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5,5-dimethyl-8-[4-(morpholin-4-ylmethyl)phenyl]-6H-naphthalene-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[5,5-dimethyl-8-[4-(morpholin-4-ylmethyl)phenyl]-6H-naphthalene-2-carbonyl]amino]benzoic acid (CID 177372375) is 4-[[5,5-dimethyl-8-[4-(morpholin-4-ylmethyl)phenyl]-6H-naphthalene-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[5,5-dimethyl-8-[4-(morpholin-4-ylmethyl)phenyl]-6H-naphthalene-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[5,5-dimethyl-8-[4-(morpholin-4-ylmethyl)phenyl]-6H-naphthalene-2-carbonyl]amino]benzoic acid is CC1(C)CC=C(c2ccc(CN3CCOCC3)cc2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[[5,5-dimethyl-8-[4-(morpholin-4-ylmethyl)phenyl]-6H-naphthalene-2-carbonyl]amino]benzoic acid?
The InChIKey is VTSHJCSZMTWEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-31(2)14-13-26(22-5-3-21(4-6-22)20-33-15-17-37-18-16-33)27-19-24(9-12-28(27)31)29(34)32-25-10-7-23(8-11-25)30(35)36/h3-13,19H,14-18,20H2,1-2H3,(H,32,34)(H,35,36).
What are the key properties of 4-[[5,5-dimethyl-8-[4-(morpholin-4-ylmethyl)phenyl]-6H-naphthalene-2-carbonyl]amino]benzoic acid?
4-[[5,5-dimethyl-8-[4-(morpholin-4-ylmethyl)phenyl]-6H-naphthalene-2-carbonyl]amino]benzoic acid has a molecular weight of 496.61 g/mol, XLogP of 5.58, 6 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-(morpholin-4-ylmethyl)phenyl]-6H-naphthalene-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 177372375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).