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

C26H24N2O3 — CID 177372379

IUPAC4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid
SMILESCC1(C)CC=C(c2ccccc2)c2cc(NC(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C26H24N2O3/c1-26(2)15-14-21(17-6-4-3-5-7-17)22-16-20(12-13-23(22)26)28-25(31)27-19-10-8-18(9-11-19)24(29)30/h3-14,16H,15H2,1-2H3,(H,29,30)(H2,27,28,31)
InChIKeyVVHNZDFHHDMKRJ-UHFFFAOYSA-N
MW412.49 g/mol
LogP6.14
Rot. Bonds4

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

4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid (PubChem CID 177372379) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid
PubChem CID177372379
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid
SMILESCC1(C)CC=C(c2ccccc2)c2cc(NC(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C26H24N2O3/c1-26(2)15-14-21(17-6-4-3-5-7-17)22-16-20(12-13-23(22)26)28-25(31)27-19-10-8-18(9-11-19)24(29)30/h3-14,16H,15H2,1-2H3,(H,29,30)(H2,27,28,31)
InChIKeyVVHNZDFHHDMKRJ-UHFFFAOYSA-N
XLogP6.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid?
The IUPAC name of 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid (CID 177372379) is 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid is CC1(C)CC=C(c2ccccc2)c2cc(NC(=O)Nc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid?
The InChIKey is VVHNZDFHHDMKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-26(2)15-14-21(17-6-4-3-5-7-17)22-16-20(12-13-23(22)26)28-25(31)27-19-10-8-18(9-11-19)24(29)30/h3-14,16H,15H2,1-2H3,(H,29,30)(H2,27,28,31).
What are the key properties of 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid?
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid has a molecular weight of 412.49 g/mol, XLogP of 6.14, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 177372379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).