(3,5-difluoro-4-methylphenyl) 1,3-difluoro-6-(2,4,6-trimethylphenyl)naphthalene-2-carboxylate

C27H20F4O2 — CID 59787675

IUPAC(3,5-difluoro-4-methylphenyl) 1,3-difluoro-6-(2,4,6-trimethylphenyl)naphthalene-2-carboxylate
SMILESCc1cc(C)c(-c2ccc3c(F)c(C(=O)Oc4cc(F)c(C)c(F)c4)c(F)cc3c2)c(C)c1
InChIInChI=1S/C27H20F4O2/c1-13-7-14(2)24(15(3)8-13)17-5-6-20-18(9-17)10-23(30)25(26(20)31)27(32)33-19-11-21(28)16(4)22(29)12-19/h5-12H,1-4H3
InChIKeyQQPXEDFBSQAIDP-UHFFFAOYSA-N
MW452.45 g/mol
LogP7.52
Rot. Bonds3

About (3,5-difluoro-4-methylphenyl) 1,3-difluoro-6-(2,4,6-trimethylphenyl)naphthalene-2-carboxylate

(3,5-difluoro-4-methylphenyl) 1,3-difluoro-6-(2,4,6-trimethylphenyl)naphthalene-2-carboxylate (PubChem CID 59787675) has the molecular formula C27H20F4O2 and a molecular weight of 452.45 g/mol. Its IUPAC name is (3,5-difluoro-4-methylphenyl) 1,3-difluoro-6-(2,4,6-trimethylphenyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Name(3,5-difluoro-4-methylphenyl) 1,3-difluoro-6-(2,4,6-trimethylphenyl)naphthalene-2-carboxylate
PubChem CID59787675
Molecular FormulaC27H20F4O2
Molecular Weight452.45 g/mol
Exact Mass452.14
IUPAC Name(3,5-difluoro-4-methylphenyl) 1,3-difluoro-6-(2,4,6-trimethylphenyl)naphthalene-2-carboxylate
SMILESCc1cc(C)c(-c2ccc3c(F)c(C(=O)Oc4cc(F)c(C)c(F)c4)c(F)cc3c2)c(C)c1
InChIInChI=1S/C27H20F4O2/c1-13-7-14(2)24(15(3)8-13)17-5-6-20-18(9-17)10-23(30)25(26(20)31)27(32)33-19-11-21(28)16(4)22(29)12-19/h5-12H,1-4H3
InChIKeyQQPXEDFBSQAIDP-UHFFFAOYSA-N
XLogP7.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.45
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-4-methylphenyl) 1,3-difluoro-6-(2,4,6-trimethylphenyl)naphthalene-2-carboxylate?
The IUPAC name of (3,5-difluoro-4-methylphenyl) 1,3-difluoro-6-(2,4,6-trimethylphenyl)naphthalene-2-carboxylate (CID 59787675) is (3,5-difluoro-4-methylphenyl) 1,3-difluoro-6-(2,4,6-trimethylphenyl)naphthalene-2-carboxylate.
What is the SMILES notation for (3,5-difluoro-4-methylphenyl) 1,3-difluoro-6-(2,4,6-trimethylphenyl)naphthalene-2-carboxylate?
The canonical SMILES for (3,5-difluoro-4-methylphenyl) 1,3-difluoro-6-(2,4,6-trimethylphenyl)naphthalene-2-carboxylate is Cc1cc(C)c(-c2ccc3c(F)c(C(=O)Oc4cc(F)c(C)c(F)c4)c(F)cc3c2)c(C)c1.
What is the InChIKey of (3,5-difluoro-4-methylphenyl) 1,3-difluoro-6-(2,4,6-trimethylphenyl)naphthalene-2-carboxylate?
The InChIKey is QQPXEDFBSQAIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4O2/c1-13-7-14(2)24(15(3)8-13)17-5-6-20-18(9-17)10-23(30)25(26(20)31)27(32)33-19-11-21(28)16(4)22(29)12-19/h5-12H,1-4H3.
What are the key properties of (3,5-difluoro-4-methylphenyl) 1,3-difluoro-6-(2,4,6-trimethylphenyl)naphthalene-2-carboxylate?
(3,5-difluoro-4-methylphenyl) 1,3-difluoro-6-(2,4,6-trimethylphenyl)naphthalene-2-carboxylate has a molecular weight of 452.45 g/mol, XLogP of 7.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-4-methylphenyl) 1,3-difluoro-6-(2,4,6-trimethylphenyl)naphthalene-2-carboxylate is sourced from PubChem (CID 59787675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).