4-[2-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)ethenyl]benzoic acid

C25H28O2 — CID 70083784

IUPAC4-[2-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)ethenyl]benzoic acid
SMILESCc1cc2c(cc1C=Cc1ccc(C(=O)O)cc1)C(C(C)C)=CCC2(C)C
InChIInChI=1S/C25H28O2/c1-16(2)21-12-13-25(4,5)23-14-17(3)20(15-22(21)23)11-8-18-6-9-19(10-7-18)24(26)27/h6-12,14-16H,13H2,1-5H3,(H,26,27)
InChIKeyORTTVWKRNKUOJE-UHFFFAOYSA-N
MW360.50 g/mol
LogP6.58
Rot. Bonds4

About 4-[2-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)ethenyl]benzoic acid

4-[2-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)ethenyl]benzoic acid (PubChem CID 70083784) has the molecular formula C25H28O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 4-[2-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)ethenyl]benzoic acid
PubChem CID70083784
Molecular FormulaC25H28O2
Molecular Weight360.50 g/mol
Exact Mass360.21
IUPAC Name4-[2-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)ethenyl]benzoic acid
SMILESCc1cc2c(cc1C=Cc1ccc(C(=O)O)cc1)C(C(C)C)=CCC2(C)C
InChIInChI=1S/C25H28O2/c1-16(2)21-12-13-25(4,5)23-14-17(3)20(15-22(21)23)11-8-18-6-9-19(10-7-18)24(26)27/h6-12,14-16H,13H2,1-5H3,(H,26,27)
InChIKeyORTTVWKRNKUOJE-UHFFFAOYSA-N
XLogP6.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)ethenyl]benzoic acid?
The IUPAC name of 4-[2-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)ethenyl]benzoic acid (CID 70083784) is 4-[2-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[2-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 4-[2-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)ethenyl]benzoic acid is Cc1cc2c(cc1C=Cc1ccc(C(=O)O)cc1)C(C(C)C)=CCC2(C)C.
What is the InChIKey of 4-[2-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)ethenyl]benzoic acid?
The InChIKey is ORTTVWKRNKUOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O2/c1-16(2)21-12-13-25(4,5)23-14-17(3)20(15-22(21)23)11-8-18-6-9-19(10-7-18)24(26)27/h6-12,14-16H,13H2,1-5H3,(H,26,27).
What are the key properties of 4-[2-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)ethenyl]benzoic acid?
4-[2-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)ethenyl]benzoic acid has a molecular weight of 360.50 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 70083784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).