(E)-3-[3,5-dichloro-2-(3,4-dichlorobenzoyl)oxyphenyl]-2-methylprop-2-enoic acid

C17H10Cl4O4 — CID 170873268

IUPAC(E)-3-[3,5-dichloro-2-(3,4-dichlorobenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(Cl)cc(Cl)c1OC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C17H10Cl4O4/c1-8(16(22)23)4-10-5-11(18)7-14(21)15(10)25-17(24)9-2-3-12(19)13(20)6-9/h2-7H,1H3,(H,22,23)/b8-4+
InChIKeyUBWSXMBURRRALZ-XBXARRHUSA-N
MW420.08 g/mol
LogP6.01
Rot. Bonds4

About (E)-3-[3,5-dichloro-2-(3,4-dichlorobenzoyl)oxyphenyl]-2-methylprop-2-enoic acid

(E)-3-[3,5-dichloro-2-(3,4-dichlorobenzoyl)oxyphenyl]-2-methylprop-2-enoic acid (PubChem CID 170873268) has the molecular formula C17H10Cl4O4 and a molecular weight of 420.08 g/mol. Its IUPAC name is (E)-3-[3,5-dichloro-2-(3,4-dichlorobenzoyl)oxyphenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-dichloro-2-(3,4-dichlorobenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
PubChem CID170873268
Molecular FormulaC17H10Cl4O4
Molecular Weight420.08 g/mol
Exact Mass417.93
IUPAC Name(E)-3-[3,5-dichloro-2-(3,4-dichlorobenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(Cl)cc(Cl)c1OC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C17H10Cl4O4/c1-8(16(22)23)4-10-5-11(18)7-14(21)15(10)25-17(24)9-2-3-12(19)13(20)6-9/h2-7H,1H3,(H,22,23)/b8-4+
InChIKeyUBWSXMBURRRALZ-XBXARRHUSA-N
XLogP6.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.08
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate
CID 19181611
(2-bromo-4,6-dichlorophenyl) benzoate
CID 23010908
2-[3-(2-carboxy-4,6-dichlorophenoxy)carbonylbenzoyl]oxy-3,5-dichlorobenzoic acid
CID 176845676
(2,4-dichloro-6-formylphenyl) 4-nitrobenzoate
CID 4924587
(E)-3-(2-chloro-5-fluorophenyl)-2-methylprop-2-enoic acid
CID 170873493
(2,4-dichloro-6-formylphenyl) 3-bromo-4-(2-phenylethoxy)benzoate
CID 23013347
(2,4,6-trichlorophenyl) 4-(acetamidomethyl)benzoate
CID 46819914
2-oxopropyl 3,4-dichlorobenzoate
CID 954374
(4-carbonochloridoylphenyl) 3,4-dichlorobenzoate
CID 91679824
(2,4,6-trichlorophenyl) 4-butylbenzoate
CID 91723724
methyl 4-benzoyloxy-3-chlorobenzoate
CID 47098649
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
CID 170873206

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dichloro-2-(3,4-dichlorobenzoyl)oxyphenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-dichloro-2-(3,4-dichlorobenzoyl)oxyphenyl]-2-methylprop-2-enoic acid (CID 170873268) is (E)-3-[3,5-dichloro-2-(3,4-dichlorobenzoyl)oxyphenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-dichloro-2-(3,4-dichlorobenzoyl)oxyphenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-dichloro-2-(3,4-dichlorobenzoyl)oxyphenyl]-2-methylprop-2-enoic acid is C/C(=C\c1cc(Cl)cc(Cl)c1OC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of (E)-3-[3,5-dichloro-2-(3,4-dichlorobenzoyl)oxyphenyl]-2-methylprop-2-enoic acid?
The InChIKey is UBWSXMBURRRALZ-XBXARRHUSA-N. The full InChI is InChI=1S/C17H10Cl4O4/c1-8(16(22)23)4-10-5-11(18)7-14(21)15(10)25-17(24)9-2-3-12(19)13(20)6-9/h2-7H,1H3,(H,22,23)/b8-4+.
What are the key properties of (E)-3-[3,5-dichloro-2-(3,4-dichlorobenzoyl)oxyphenyl]-2-methylprop-2-enoic acid?
(E)-3-[3,5-dichloro-2-(3,4-dichlorobenzoyl)oxyphenyl]-2-methylprop-2-enoic acid has a molecular weight of 420.08 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dichloro-2-(3,4-dichlorobenzoyl)oxyphenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).