3-[4-(3-ethyl-2,6-dimethylphenyl)phenyl]-7-fluoro-2-methylnaphthalene-1-carboxylic acid

C28H25FO2 — CID 58623624

IUPAC3-[4-(3-ethyl-2,6-dimethylphenyl)phenyl]-7-fluoro-2-methylnaphthalene-1-carboxylic acid
SMILESCCc1ccc(C)c(-c2ccc(-c3cc4ccc(F)cc4c(C(=O)O)c3C)cc2)c1C
InChIInChI=1S/C28H25FO2/c1-5-19-7-6-16(2)26(17(19)3)21-10-8-20(9-11-21)24-14-22-12-13-23(29)15-25(22)27(18(24)4)28(30)31/h6-15H,5H2,1-4H3,(H,30,31)
InChIKeyKWUUXRSNMSAHSB-UHFFFAOYSA-N
MW412.50 g/mol
LogP7.50
Rot. Bonds4

About 3-[4-(3-ethyl-2,6-dimethylphenyl)phenyl]-7-fluoro-2-methylnaphthalene-1-carboxylic acid

3-[4-(3-ethyl-2,6-dimethylphenyl)phenyl]-7-fluoro-2-methylnaphthalene-1-carboxylic acid (PubChem CID 58623624) has the molecular formula C28H25FO2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 3-[4-(3-ethyl-2,6-dimethylphenyl)phenyl]-7-fluoro-2-methylnaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(3-ethyl-2,6-dimethylphenyl)phenyl]-7-fluoro-2-methylnaphthalene-1-carboxylic acid
PubChem CID58623624
Molecular FormulaC28H25FO2
Molecular Weight412.50 g/mol
Exact Mass412.18
IUPAC Name3-[4-(3-ethyl-2,6-dimethylphenyl)phenyl]-7-fluoro-2-methylnaphthalene-1-carboxylic acid
SMILESCCc1ccc(C)c(-c2ccc(-c3cc4ccc(F)cc4c(C(=O)O)c3C)cc2)c1C
InChIInChI=1S/C28H25FO2/c1-5-19-7-6-16(2)26(17(19)3)21-10-8-20(9-11-21)24-14-22-12-13-23(29)15-25(22)27(18(24)4)28(30)31/h6-15H,5H2,1-4H3,(H,30,31)
InChIKeyKWUUXRSNMSAHSB-UHFFFAOYSA-N
XLogP7.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-ethyl-2,6-dimethylphenyl)phenyl]-7-fluoro-2-methylnaphthalene-1-carboxylic acid?
The IUPAC name of 3-[4-(3-ethyl-2,6-dimethylphenyl)phenyl]-7-fluoro-2-methylnaphthalene-1-carboxylic acid (CID 58623624) is 3-[4-(3-ethyl-2,6-dimethylphenyl)phenyl]-7-fluoro-2-methylnaphthalene-1-carboxylic acid.
What is the SMILES notation for 3-[4-(3-ethyl-2,6-dimethylphenyl)phenyl]-7-fluoro-2-methylnaphthalene-1-carboxylic acid?
The canonical SMILES for 3-[4-(3-ethyl-2,6-dimethylphenyl)phenyl]-7-fluoro-2-methylnaphthalene-1-carboxylic acid is CCc1ccc(C)c(-c2ccc(-c3cc4ccc(F)cc4c(C(=O)O)c3C)cc2)c1C.
What is the InChIKey of 3-[4-(3-ethyl-2,6-dimethylphenyl)phenyl]-7-fluoro-2-methylnaphthalene-1-carboxylic acid?
The InChIKey is KWUUXRSNMSAHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FO2/c1-5-19-7-6-16(2)26(17(19)3)21-10-8-20(9-11-21)24-14-22-12-13-23(29)15-25(22)27(18(24)4)28(30)31/h6-15H,5H2,1-4H3,(H,30,31).
What are the key properties of 3-[4-(3-ethyl-2,6-dimethylphenyl)phenyl]-7-fluoro-2-methylnaphthalene-1-carboxylic acid?
3-[4-(3-ethyl-2,6-dimethylphenyl)phenyl]-7-fluoro-2-methylnaphthalene-1-carboxylic acid has a molecular weight of 412.50 g/mol, XLogP of 7.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-ethyl-2,6-dimethylphenyl)phenyl]-7-fluoro-2-methylnaphthalene-1-carboxylic acid is sourced from PubChem (CID 58623624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).