4-[(4Z)-5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid

C20H14Cl2F3NO3 — CID 58498031

IUPAC4-[(4Z)-5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid
SMILESC/C=C1/C(c2ccc(C(=O)O)c(C)c2)=NOC1(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C20H14Cl2F3NO3/c1-3-16-17(11-4-5-15(18(27)28)10(2)6-11)26-29-19(16,20(23,24)25)12-7-13(21)9-14(22)8-12/h3-9H,1-2H3,(H,27,28)/b16-3-
InChIKeyUSRRMNYOBILVAV-XFQLMFQHSA-N
MW444.24 g/mol
LogP6.14
Rot. Bonds3

About 4-[(4Z)-5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid

4-[(4Z)-5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid (PubChem CID 58498031) has the molecular formula C20H14Cl2F3NO3 and a molecular weight of 444.24 g/mol. Its IUPAC name is 4-[(4Z)-5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4Z)-5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid
PubChem CID58498031
Molecular FormulaC20H14Cl2F3NO3
Molecular Weight444.24 g/mol
Exact Mass443.03
IUPAC Name4-[(4Z)-5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid
SMILESC/C=C1/C(c2ccc(C(=O)O)c(C)c2)=NOC1(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C20H14Cl2F3NO3/c1-3-16-17(11-4-5-15(18(27)28)10(2)6-11)26-29-19(16,20(23,24)25)12-7-13(21)9-14(22)8-12/h3-9H,1-2H3,(H,27,28)/b16-3-
InChIKeyUSRRMNYOBILVAV-XFQLMFQHSA-N
XLogP6.14
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.24
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(4Z)-5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid with MolForge

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Related Compounds

4-(5-(3,5-Dichlorophenyl)-5-(tri fluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoic acid
CID 23159811
methyl (S)-4-(5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoate
CID 118988107
4-[5-(3,5-Dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]benzoic acid
CID 25157378
4-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]methyl]benzoic acid
CID 25157380
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2-benzofuran-1(3H)-one
CID 44203764
1-{4-[5-(3,5-Dichloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-2-methyl-phenyl}-3-methyl-butan-1-one
CID 53345776
4-[5-(3,5-Dichloro-phenyl)-2-methyl-5-trifluoromethyl-2,5-dihydro-isoxazol-3-yl]-2-methyl-benzoic acid
CID 53371506
4-[(R)-4-(3,5-dichloro-phenyl)-4-trifluoromethyl-4,5-dihydro-3H-pyrrol-2-yl]-2-methyl-benzoic acid tert-butyl ester
CID 54761740
1-[4-[5-[chloro(difluoro)methyl]-5-(3,5-dichlorophenyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4,4-dimethoxybutan-1-one
CID 58182761
Methyl 2-[(acetyloxy)methyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-isoxazol-3-yl]benzoate
CID 58200068
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2,3-dihydro-1H-inden-1-one
CID 58200112
6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-3,4-dihydronaphthalen-1(2H)-one
CID 58200147

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[(4Z)-5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid (CID 58498031) is 4-[(4Z)-5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(4Z)-5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(4Z)-5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid is C/C=C1/C(c2ccc(C(=O)O)c(C)c2)=NOC1(c1cc(Cl)cc(Cl)c1)C(F)(F)F.
What is the InChIKey of 4-[(4Z)-5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid?
The InChIKey is USRRMNYOBILVAV-XFQLMFQHSA-N. The full InChI is InChI=1S/C20H14Cl2F3NO3/c1-3-16-17(11-4-5-15(18(27)28)10(2)6-11)26-29-19(16,20(23,24)25)12-7-13(21)9-14(22)8-12/h3-9H,1-2H3,(H,27,28)/b16-3-.
What are the key properties of 4-[(4Z)-5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid?
4-[(4Z)-5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid has a molecular weight of 444.24 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 58498031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).