(E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid

C14H8ClF3O3 — CID 67169287

IUPAC(E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1
InChIInChI=1S/C14H8ClF3O3/c15-11-4-1-8(7-10(11)14(16,17)18)12-5-2-9(21-12)3-6-13(19)20/h1-7H,(H,19,20)/b6-3+
InChIKeyJIHXSFBLZFFTAF-ZZXKWVIFSA-N
MW316.66 g/mol
LogP4.72
Rot. Bonds3

About (E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid

(E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid (PubChem CID 67169287) has the molecular formula C14H8ClF3O3 and a molecular weight of 316.66 g/mol. Its IUPAC name is (E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
PubChem CID67169287
Molecular FormulaC14H8ClF3O3
Molecular Weight316.66 g/mol
Exact Mass316.01
IUPAC Name(E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1
InChIInChI=1S/C14H8ClF3O3/c15-11-4-1-8(7-10(11)14(16,17)18)12-5-2-9(21-12)3-6-13(19)20/h1-7H,(H,19,20)/b6-3+
InChIKeyJIHXSFBLZFFTAF-ZZXKWVIFSA-N
XLogP4.72
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.66
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 9074232
2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(Z)-2-nitroprop-1-enyl]furan
CID 70653843
4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid
CID 171146640
(E)-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 836337
3-[5-(2,4,5-trichlorophenyl)furan-2-yl]prop-2-enoic acid
CID 53401800
(E)-3-[5-(4-propan-2-ylphenyl)furan-2-yl]prop-2-enoic acid
CID 43826347
ethyl (E)-3-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
CID 50882525
1-[5-(3,4-dichlorophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one
CID 1106180
(E)-3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid
CID 781342
3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid
CID 781341
5-[4-chloro-3-(trifluoromethyl)phenyl]-N-propan-2-ylfuran-2-carboxamide
CID 1253325
6-[(5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 11432094

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid (CID 67169287) is (E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1.
What is the InChIKey of (E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid?
The InChIKey is JIHXSFBLZFFTAF-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H8ClF3O3/c15-11-4-1-8(7-10(11)14(16,17)18)12-5-2-9(21-12)3-6-13(19)20/h1-7H,(H,19,20)/b6-3+.
What are the key properties of (E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid?
(E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid has a molecular weight of 316.66 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 67169287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).