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

C27H21FO2 — CID 10453355

IUPAC4-[2-[8-(4-fluorophenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid
SMILESCC1(C)CC=C(c2ccc(F)cc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C27H21FO2/c1-27(2)16-15-23(20-10-12-22(28)13-11-20)24-17-19(7-14-25(24)27)4-3-18-5-8-21(9-6-18)26(29)30/h5-15,17H,16H2,1-2H3,(H,29,30)
InChIKeyMZLZEMLQPLDQNL-UHFFFAOYSA-N
MW396.46 g/mol
LogP6.04
Rot. Bonds2

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

4-[2-[8-(4-fluorophenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid (PubChem CID 10453355) has the molecular formula C27H21FO2 and a molecular weight of 396.46 g/mol. Its IUPAC name is 4-[2-[8-(4-fluorophenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[8-(4-fluorophenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid
PubChem CID10453355
Molecular FormulaC27H21FO2
Molecular Weight396.46 g/mol
Exact Mass396.15
IUPAC Name4-[2-[8-(4-fluorophenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid
SMILESCC1(C)CC=C(c2ccc(F)cc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C27H21FO2/c1-27(2)16-15-23(20-10-12-22(28)13-11-20)24-17-19(7-14-25(24)27)4-3-18-5-8-21(9-6-18)26(29)30/h5-15,17H,16H2,1-2H3,(H,29,30)
InChIKeyMZLZEMLQPLDQNL-UHFFFAOYSA-N
XLogP6.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.46
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-fluorophenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[8-(4-fluorophenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid (CID 10453355) is 4-[2-[8-(4-fluorophenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[8-(4-fluorophenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[8-(4-fluorophenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid is CC1(C)CC=C(c2ccc(F)cc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[2-[8-(4-fluorophenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid?
The InChIKey is MZLZEMLQPLDQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FO2/c1-27(2)16-15-23(20-10-12-22(28)13-11-20)24-17-19(7-14-25(24)27)4-3-18-5-8-21(9-6-18)26(29)30/h5-15,17H,16H2,1-2H3,(H,29,30).
What are the key properties of 4-[2-[8-(4-fluorophenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid?
4-[2-[8-(4-fluorophenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid has a molecular weight of 396.46 g/mol, XLogP of 6.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[8-(4-fluorophenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid is sourced from PubChem (CID 10453355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).