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

C28H24O3 — CID 15870949

IUPAC4-[2-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid
SMILESCOc1ccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)cc1
InChIInChI=1S/C28H24O3/c1-28(2)17-16-24(21-11-13-23(31-3)14-12-21)25-18-20(8-15-26(25)28)5-4-19-6-9-22(10-7-19)27(29)30/h6-16,18H,17H2,1-3H3,(H,29,30)
InChIKeyQBIIEQJCBVZFCR-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.91
Rot. Bonds3

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

4-[2-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid (PubChem CID 15870949) has the molecular formula C28H24O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-[2-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid
PubChem CID15870949
Molecular FormulaC28H24O3
Molecular Weight408.50 g/mol
Exact Mass408.17
IUPAC Name4-[2-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid
SMILESCOc1ccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)cc1
InChIInChI=1S/C28H24O3/c1-28(2)17-16-24(21-11-13-23(31-3)14-12-21)25-18-20(8-15-26(25)28)5-4-19-6-9-22(10-7-19)27(29)30/h6-16,18H,17H2,1-3H3,(H,29,30)
InChIKeyQBIIEQJCBVZFCR-UHFFFAOYSA-N
XLogP5.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid (CID 15870949) is 4-[2-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid is COc1ccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)cc1.
What is the InChIKey of 4-[2-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid?
The InChIKey is QBIIEQJCBVZFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O3/c1-28(2)17-16-24(21-11-13-23(31-3)14-12-21)25-18-20(8-15-26(25)28)5-4-19-6-9-22(10-7-19)27(29)30/h6-16,18H,17H2,1-3H3,(H,29,30).
What are the key properties of 4-[2-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid?
4-[2-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid has a molecular weight of 408.50 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid is sourced from PubChem (CID 15870949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).