4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoic acid

C18H10Cl2F4O3 — CID 141356807

IUPAC4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoic acid
SMILESCc1cc(C(=O)/C=C(\c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C18H10Cl2F4O3/c1-8-4-9(2-3-11(8)17(26)27)15(25)7-12(18(22,23)24)10-5-13(19)16(21)14(20)6-10/h2-7H,1H3,(H,26,27)/b12-7+
InChIKeyMCYAFXSKUCMVSQ-KPKJPENVSA-N
MW421.17 g/mol
LogP5.97
Rot. Bonds4

About 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoic acid

4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoic acid (PubChem CID 141356807) has the molecular formula C18H10Cl2F4O3 and a molecular weight of 421.17 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoic acid
PubChem CID141356807
Molecular FormulaC18H10Cl2F4O3
Molecular Weight421.17 g/mol
Exact Mass419.99
IUPAC Name4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoic acid
SMILESCc1cc(C(=O)/C=C(\c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C18H10Cl2F4O3/c1-8-4-9(2-3-11(8)17(26)27)15(25)7-12(18(22,23)24)10-5-13(19)16(21)14(20)6-10/h2-7H,1H3,(H,26,27)/b12-7+
InChIKeyMCYAFXSKUCMVSQ-KPKJPENVSA-N
XLogP5.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.17
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoic acid (CID 141356807) is 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoic acid is Cc1cc(C(=O)/C=C(\c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoic acid?
The InChIKey is MCYAFXSKUCMVSQ-KPKJPENVSA-N. The full InChI is InChI=1S/C18H10Cl2F4O3/c1-8-4-9(2-3-11(8)17(26)27)15(25)7-12(18(22,23)24)10-5-13(19)16(21)14(20)6-10/h2-7H,1H3,(H,26,27)/b12-7+.
What are the key properties of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoic acid?
4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoic acid has a molecular weight of 421.17 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoic acid is sourced from PubChem (CID 141356807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).