(E)-3-[2-chloro-5-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid

C15H8Cl4O2 — CID 118806469

IUPAC(E)-3-[2-chloro-5-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(-c2cc(Cl)c(Cl)c(Cl)c2)ccc1Cl
InChIInChI=1S/C15H8Cl4O2/c16-11-3-1-8(5-9(11)2-4-14(20)21)10-6-12(17)15(19)13(18)7-10/h1-7H,(H,20,21)/b4-2+
InChIKeyOAPLUPCBPYPVLM-DUXPYHPUSA-N
MW362.04 g/mol
LogP6.07
Rot. Bonds3

About (E)-3-[2-chloro-5-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid

(E)-3-[2-chloro-5-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid (PubChem CID 118806469) has the molecular formula C15H8Cl4O2 and a molecular weight of 362.04 g/mol. Its IUPAC name is (E)-3-[2-chloro-5-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-5-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid
PubChem CID118806469
Molecular FormulaC15H8Cl4O2
Molecular Weight362.04 g/mol
Exact Mass359.93
IUPAC Name(E)-3-[2-chloro-5-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(-c2cc(Cl)c(Cl)c(Cl)c2)ccc1Cl
InChIInChI=1S/C15H8Cl4O2/c16-11-3-1-8(5-9(11)2-4-14(20)21)10-6-12(17)15(19)13(18)7-10/h1-7H,(H,20,21)/b4-2+
InChIKeyOAPLUPCBPYPVLM-DUXPYHPUSA-N
XLogP6.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.04
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Related Compounds

(E)-3-[2-chloro-4-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid
CID 134622867
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
CID 21495548
(E)-3-[5-(3,5-dichlorophenyl)-2-fluorophenyl]prop-2-enoic acid
CID 134621691
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
(E)-3-[2-fluoro-5-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid
CID 134628162
(E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid
CID 171000618
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990
(Z)-3-[5-chloro-2-(2,3,6-trichlorophenyl)phenyl]prop-2-enoic acid
CID 134627731
(E)-3-(4,5-dichloro-2-hydroxyphenyl)prop-2-enoic acid
CID 118829196
(E)-3-(3,4-dichloro-2-ethylphenyl)prop-2-enoic acid
CID 67866076

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-5-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-5-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid (CID 118806469) is (E)-3-[2-chloro-5-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-5-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-5-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(-c2cc(Cl)c(Cl)c(Cl)c2)ccc1Cl.
What is the InChIKey of (E)-3-[2-chloro-5-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid?
The InChIKey is OAPLUPCBPYPVLM-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H8Cl4O2/c16-11-3-1-8(5-9(11)2-4-14(20)21)10-6-12(17)15(19)13(18)7-10/h1-7H,(H,20,21)/b4-2+.
What are the key properties of (E)-3-[2-chloro-5-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-5-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid has a molecular weight of 362.04 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-5-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 118806469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).