methyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enyl]-2-methoxybenzoate

C19H14Cl2F4O3 — CID 123619505

IUPACmethyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(CC=C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1OC
InChIInChI=1S/C19H14Cl2F4O3/c1-27-16-7-10(3-5-12(16)18(26)28-2)4-6-13(19(23,24)25)11-8-14(20)17(22)15(21)9-11/h3,5-9H,4H2,1-2H3
InChIKeySXZLIBGVUNNYJA-UHFFFAOYSA-N
MW437.22 g/mol
LogP6.12
Rot. Bonds5

About methyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enyl]-2-methoxybenzoate

methyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enyl]-2-methoxybenzoate (PubChem CID 123619505) has the molecular formula C19H14Cl2F4O3 and a molecular weight of 437.22 g/mol. Its IUPAC name is methyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enyl]-2-methoxybenzoate
PubChem CID123619505
Molecular FormulaC19H14Cl2F4O3
Molecular Weight437.22 g/mol
Exact Mass436.03
IUPAC Namemethyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(CC=C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1OC
InChIInChI=1S/C19H14Cl2F4O3/c1-27-16-7-10(3-5-12(16)18(26)28-2)4-6-13(19(23,24)25)11-8-14(20)17(22)15(21)9-11/h3,5-9H,4H2,1-2H3
InChIKeySXZLIBGVUNNYJA-UHFFFAOYSA-N
XLogP6.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.22
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enyl]-2-methoxybenzoate with MolForge

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Related Compounds

methyl 2-chloro-4-[3-(dimethylamino)prop-2-enyl]benzoate
CID 54501341
methyl 2-methoxy-4-(trifluoromethyl)benzoate
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methyl 4-(cyclopropylmethyl)-2-methoxybenzoate
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methyl 4-[[(3-chlorothiophen-2-yl)methylamino]methyl]-2-methoxybenzoate
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methyl 3-chloro-2,5-difluorobenzoate
CID 79018120
methyl 2-methyl-5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]furan-3-carboxylate
CID 125498132
methyl 5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 19170678
methyl 4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methoxybenzoate
CID 171661674
methyl 4-[(tert-butylamino)-[[2-chloro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]carbamoyl]amino]-2-methoxybenzoate
CID 142793888
methyl 2-fluoro-5-(2-oxoethyl)benzoate
CID 57443298

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enyl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enyl]-2-methoxybenzoate (CID 123619505) is methyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enyl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enyl]-2-methoxybenzoate is COC(=O)c1ccc(CC=C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1OC.
What is the InChIKey of methyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enyl]-2-methoxybenzoate?
The InChIKey is SXZLIBGVUNNYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F4O3/c1-27-16-7-10(3-5-12(16)18(26)28-2)4-6-13(19(23,24)25)11-8-14(20)17(22)15(21)9-11/h3,5-9H,4H2,1-2H3.
What are the key properties of methyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enyl]-2-methoxybenzoate?
methyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enyl]-2-methoxybenzoate has a molecular weight of 437.22 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enyl]-2-methoxybenzoate is sourced from PubChem (CID 123619505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).