4-[1-(5,5-dimethyl-8-naphthalen-1-yl-6H-naphthalen-2-yl)ethenyl]-2-methylbenzoic acid

C32H28O2 — CID 18353511

IUPAC4-[1-(5,5-dimethyl-8-naphthalen-1-yl-6H-naphthalen-2-yl)ethenyl]-2-methylbenzoic acid
SMILESC=C(c1ccc(C(=O)O)c(C)c1)c1ccc2c(c1)C(c1cccc3ccccc13)=CCC2(C)C
InChIInChI=1S/C32H28O2/c1-20-18-23(12-14-25(20)31(33)34)21(2)24-13-15-30-29(19-24)28(16-17-32(30,3)4)27-11-7-9-22-8-5-6-10-26(22)27/h5-16,18-19H,2,17H2,1,3-4H3,(H,33,34)
InChIKeyVJBMPZFYSJOTSD-UHFFFAOYSA-N
MW444.57 g/mol
LogP8.02
Rot. Bonds4

About 4-[1-(5,5-dimethyl-8-naphthalen-1-yl-6H-naphthalen-2-yl)ethenyl]-2-methylbenzoic acid

4-[1-(5,5-dimethyl-8-naphthalen-1-yl-6H-naphthalen-2-yl)ethenyl]-2-methylbenzoic acid (PubChem CID 18353511) has the molecular formula C32H28O2 and a molecular weight of 444.57 g/mol. Its IUPAC name is 4-[1-(5,5-dimethyl-8-naphthalen-1-yl-6H-naphthalen-2-yl)ethenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[1-(5,5-dimethyl-8-naphthalen-1-yl-6H-naphthalen-2-yl)ethenyl]-2-methylbenzoic acid
PubChem CID18353511
Molecular FormulaC32H28O2
Molecular Weight444.57 g/mol
Exact Mass444.21
IUPAC Name4-[1-(5,5-dimethyl-8-naphthalen-1-yl-6H-naphthalen-2-yl)ethenyl]-2-methylbenzoic acid
SMILESC=C(c1ccc(C(=O)O)c(C)c1)c1ccc2c(c1)C(c1cccc3ccccc13)=CCC2(C)C
InChIInChI=1S/C32H28O2/c1-20-18-23(12-14-25(20)31(33)34)21(2)24-13-15-30-29(19-24)28(16-17-32(30,3)4)27-11-7-9-22-8-5-6-10-26(22)27/h5-16,18-19H,2,17H2,1,3-4H3,(H,33,34)
InChIKeyVJBMPZFYSJOTSD-UHFFFAOYSA-N
XLogP8.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5,5-dimethyl-8-naphthalen-1-yl-6H-naphthalen-2-yl)ethenyl]-2-methylbenzoic acid?
The IUPAC name of 4-[1-(5,5-dimethyl-8-naphthalen-1-yl-6H-naphthalen-2-yl)ethenyl]-2-methylbenzoic acid (CID 18353511) is 4-[1-(5,5-dimethyl-8-naphthalen-1-yl-6H-naphthalen-2-yl)ethenyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[1-(5,5-dimethyl-8-naphthalen-1-yl-6H-naphthalen-2-yl)ethenyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[1-(5,5-dimethyl-8-naphthalen-1-yl-6H-naphthalen-2-yl)ethenyl]-2-methylbenzoic acid is C=C(c1ccc(C(=O)O)c(C)c1)c1ccc2c(c1)C(c1cccc3ccccc13)=CCC2(C)C.
What is the InChIKey of 4-[1-(5,5-dimethyl-8-naphthalen-1-yl-6H-naphthalen-2-yl)ethenyl]-2-methylbenzoic acid?
The InChIKey is VJBMPZFYSJOTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O2/c1-20-18-23(12-14-25(20)31(33)34)21(2)24-13-15-30-29(19-24)28(16-17-32(30,3)4)27-11-7-9-22-8-5-6-10-26(22)27/h5-16,18-19H,2,17H2,1,3-4H3,(H,33,34).
What are the key properties of 4-[1-(5,5-dimethyl-8-naphthalen-1-yl-6H-naphthalen-2-yl)ethenyl]-2-methylbenzoic acid?
4-[1-(5,5-dimethyl-8-naphthalen-1-yl-6H-naphthalen-2-yl)ethenyl]-2-methylbenzoic acid has a molecular weight of 444.57 g/mol, XLogP of 8.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5,5-dimethyl-8-naphthalen-1-yl-6H-naphthalen-2-yl)ethenyl]-2-methylbenzoic acid is sourced from PubChem (CID 18353511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).