4-[2-[8-(3-hydroxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid

C27H22O3 — CID 12017643

IUPAC4-[2-[8-(3-hydroxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid
SMILESCC1(C)CC=C(c2cccc(O)c2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C27H22O3/c1-27(2)15-14-23(21-4-3-5-22(28)17-21)24-16-19(10-13-25(24)27)7-6-18-8-11-20(12-9-18)26(29)30/h3-5,8-14,16-17,28H,15H2,1-2H3,(H,29,30)
InChIKeyGRBBADRHKWHVML-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.60
Rot. Bonds2

About 4-[2-[8-(3-hydroxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid

4-[2-[8-(3-hydroxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid (PubChem CID 12017643) has the molecular formula C27H22O3 and a molecular weight of 394.47 g/mol. Its IUPAC name is 4-[2-[8-(3-hydroxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[8-(3-hydroxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid
PubChem CID12017643
Molecular FormulaC27H22O3
Molecular Weight394.47 g/mol
Exact Mass394.16
IUPAC Name4-[2-[8-(3-hydroxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid
SMILESCC1(C)CC=C(c2cccc(O)c2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C27H22O3/c1-27(2)15-14-23(21-4-3-5-22(28)17-21)24-16-19(10-13-25(24)27)7-6-18-8-11-20(12-9-18)26(29)30/h3-5,8-14,16-17,28H,15H2,1-2H3,(H,29,30)
InChIKeyGRBBADRHKWHVML-UHFFFAOYSA-N
XLogP5.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.60
H-Bond Donors ≤ 52
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-(3-hydroxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[8-(3-hydroxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid (CID 12017643) is 4-[2-[8-(3-hydroxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[8-(3-hydroxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[8-(3-hydroxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid is CC1(C)CC=C(c2cccc(O)c2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[2-[8-(3-hydroxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid?
The InChIKey is GRBBADRHKWHVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O3/c1-27(2)15-14-23(21-4-3-5-22(28)17-21)24-16-19(10-13-25(24)27)7-6-18-8-11-20(12-9-18)26(29)30/h3-5,8-14,16-17,28H,15H2,1-2H3,(H,29,30).
What are the key properties of 4-[2-[8-(3-hydroxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid?
4-[2-[8-(3-hydroxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid has a molecular weight of 394.47 g/mol, XLogP of 5.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[8-(3-hydroxyphenyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic acid is sourced from PubChem (CID 12017643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).