(2E)-2-[[5-[(4-butylphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid

C32H35F3O4 — CID 118726940

IUPAC(2E)-2-[[5-[(4-butylphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid
SMILESCCCC/C(=C\c1cc(OCc2ccc(CCCC)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C32H35F3O4/c1-3-5-7-23-9-11-24(12-10-23)21-38-29-17-18-30(27(20-29)19-26(31(36)37)8-6-4-2)39-22-25-13-15-28(16-14-25)32(33,34)35/h9-20H,3-8,21-22H2,1-2H3,(H,36,37)/b26-19+
InChIKeyIUMONHZAPCDTCK-LGUFXXKBSA-N
MW540.62 g/mol
LogP8.86
Rot. Bonds14

About (2E)-2-[[5-[(4-butylphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid

(2E)-2-[[5-[(4-butylphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid (PubChem CID 118726940) has the molecular formula C32H35F3O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is (2E)-2-[[5-[(4-butylphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid.

Molecular Properties

Compound Name(2E)-2-[[5-[(4-butylphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid
PubChem CID118726940
Molecular FormulaC32H35F3O4
Molecular Weight540.62 g/mol
Exact Mass540.25
IUPAC Name(2E)-2-[[5-[(4-butylphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid
SMILESCCCC/C(=C\c1cc(OCc2ccc(CCCC)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C32H35F3O4/c1-3-5-7-23-9-11-24(12-10-23)21-38-29-17-18-30(27(20-29)19-26(31(36)37)8-6-4-2)39-22-25-13-15-28(16-14-25)32(33,34)35/h9-20H,3-8,21-22H2,1-2H3,(H,36,37)/b26-19+
InChIKeyIUMONHZAPCDTCK-LGUFXXKBSA-N
XLogP8.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[[2-[[4-(trifluoromethyl)phenyl]methoxy]-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methylidene]hexanoic acid
CID 118726948
(2E)-2-[[2-[(4-fluorophenyl)methoxy]-5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]methylidene]hexanoic acid
CID 155559112
(2E)-2-[[5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-2-phenylmethoxyphenyl]methylidene]pentanoic acid
CID 155527281
3-[(4-butylphenyl)methoxy]benzoic acid
CID 66912959
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoic acid
CID 146593712
(E)-2-benzamido-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 22148429
1-butyl-4-[difluoro-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]benzene
CID 70176561
2-[[3-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-4-yl]methylidene]hexanoic acid
CID 68551879
1-[4-(trifluoromethyl)phenyl]heptan-4-one
CID 64522928
2-hydroxy-5-(trifluoromethyl)benzaldehyde;2-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)benzaldehyde
CID 161167132
5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 63530168

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-[(4-butylphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid?
The IUPAC name of (2E)-2-[[5-[(4-butylphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid (CID 118726940) is (2E)-2-[[5-[(4-butylphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid.
What is the SMILES notation for (2E)-2-[[5-[(4-butylphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid?
The canonical SMILES for (2E)-2-[[5-[(4-butylphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid is CCCC/C(=C\c1cc(OCc2ccc(CCCC)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2E)-2-[[5-[(4-butylphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid?
The InChIKey is IUMONHZAPCDTCK-LGUFXXKBSA-N. The full InChI is InChI=1S/C32H35F3O4/c1-3-5-7-23-9-11-24(12-10-23)21-38-29-17-18-30(27(20-29)19-26(31(36)37)8-6-4-2)39-22-25-13-15-28(16-14-25)32(33,34)35/h9-20H,3-8,21-22H2,1-2H3,(H,36,37)/b26-19+.
What are the key properties of (2E)-2-[[5-[(4-butylphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid?
(2E)-2-[[5-[(4-butylphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid has a molecular weight of 540.62 g/mol, XLogP of 8.86, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-[(4-butylphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid is sourced from PubChem (CID 118726940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).