4-methoxycarbonyl-2,6-bis[4-(trifluoromethyl)phenyl]benzoic acid

C23H14F6O4 — CID 135059702

IUPAC4-methoxycarbonyl-2,6-bis[4-(trifluoromethyl)phenyl]benzoic acid
SMILESCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)c(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H14F6O4/c1-33-21(32)14-10-17(12-2-6-15(7-3-12)22(24,25)26)19(20(30)31)18(11-14)13-4-8-16(9-5-13)23(27,28)29/h2-11H,1H3,(H,30,31)
InChIKeyYHPFMNFQPFCPPP-UHFFFAOYSA-N
MW468.35 g/mol
LogP6.54
Rot. Bonds4

About 4-methoxycarbonyl-2,6-bis[4-(trifluoromethyl)phenyl]benzoic acid

4-methoxycarbonyl-2,6-bis[4-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 135059702) has the molecular formula C23H14F6O4 and a molecular weight of 468.35 g/mol. Its IUPAC name is 4-methoxycarbonyl-2,6-bis[4-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-2,6-bis[4-(trifluoromethyl)phenyl]benzoic acid
PubChem CID135059702
Molecular FormulaC23H14F6O4
Molecular Weight468.35 g/mol
Exact Mass468.08
IUPAC Name4-methoxycarbonyl-2,6-bis[4-(trifluoromethyl)phenyl]benzoic acid
SMILESCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)c(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H14F6O4/c1-33-21(32)14-10-17(12-2-6-15(7-3-12)22(24,25)26)19(20(30)31)18(11-14)13-4-8-16(9-5-13)23(27,28)29/h2-11H,1H3,(H,30,31)
InChIKeyYHPFMNFQPFCPPP-UHFFFAOYSA-N
XLogP6.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.35
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Bexarotene
CID 82146
Arotinoid acid
CID 5289501
Dimethyl 4,4'-biphenyldicarboxylate
CID 13099
2,6-Naphthalenedicarboxylic acid
CID 14357
Dimethyl-2,6-naphthalenedicarboxylate
CID 61225
4'-(Trifluoromethyl)(1,1'-biphenyl)-2-carboxylic acid
CID 55251
Bms453
CID 9875424
3-Phenanthrenecarboxylic acid
CID 24056
2-Methyl-[1,1'-biphenyl]-3-carboxylic acid
CID 17850713
Methyl 2-naphthoate
CID 137605
(Z)-4-(2-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)benzoic acid
CID 5354022
Benzoic acid, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)ethenyl)-, (E)-
CID 6439770

Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-2,6-bis[4-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 4-methoxycarbonyl-2,6-bis[4-(trifluoromethyl)phenyl]benzoic acid (CID 135059702) is 4-methoxycarbonyl-2,6-bis[4-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 4-methoxycarbonyl-2,6-bis[4-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 4-methoxycarbonyl-2,6-bis[4-(trifluoromethyl)phenyl]benzoic acid is COC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)c(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-methoxycarbonyl-2,6-bis[4-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is YHPFMNFQPFCPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6O4/c1-33-21(32)14-10-17(12-2-6-15(7-3-12)22(24,25)26)19(20(30)31)18(11-14)13-4-8-16(9-5-13)23(27,28)29/h2-11H,1H3,(H,30,31).
What are the key properties of 4-methoxycarbonyl-2,6-bis[4-(trifluoromethyl)phenyl]benzoic acid?
4-methoxycarbonyl-2,6-bis[4-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 468.35 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-2,6-bis[4-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 135059702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).