(Z)-3-[5-chloro-2-(2,3,6-trichlorophenyl)phenyl]prop-2-enoic acid

C15H8Cl4O2 — CID 134627731

IUPAC(Z)-3-[5-chloro-2-(2,3,6-trichlorophenyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C\c1cc(Cl)ccc1-c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C15H8Cl4O2/c16-9-2-3-10(8(7-9)1-6-13(20)21)14-11(17)4-5-12(18)15(14)19/h1-7H,(H,20,21)/b6-1-
InChIKeyXEQPKXDZZKGTRN-BHQIHCQQSA-N
MW362.04 g/mol
LogP6.07
Rot. Bonds3

About (Z)-3-[5-chloro-2-(2,3,6-trichlorophenyl)phenyl]prop-2-enoic acid

(Z)-3-[5-chloro-2-(2,3,6-trichlorophenyl)phenyl]prop-2-enoic acid (PubChem CID 134627731) has the molecular formula C15H8Cl4O2 and a molecular weight of 362.04 g/mol. Its IUPAC name is (Z)-3-[5-chloro-2-(2,3,6-trichlorophenyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-chloro-2-(2,3,6-trichlorophenyl)phenyl]prop-2-enoic acid
PubChem CID134627731
Molecular FormulaC15H8Cl4O2
Molecular Weight362.04 g/mol
Exact Mass359.93
IUPAC Name(Z)-3-[5-chloro-2-(2,3,6-trichlorophenyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C\c1cc(Cl)ccc1-c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C15H8Cl4O2/c16-9-2-3-10(8(7-9)1-6-13(20)21)14-11(17)4-5-12(18)15(14)19/h1-7H,(H,20,21)/b6-1-
InChIKeyXEQPKXDZZKGTRN-BHQIHCQQSA-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_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22681382
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
(Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 97115039
3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 602317
2-amino-3-(2-carboxyethenyl)-5-chlorobenzoic acid
CID 169460835
(E)-3-(5-chloro-2-methoxycarbonylphenyl)prop-2-enoic acid
CID 18424533
(E)-3-[2-fluoro-5-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid
CID 134628162
(E)-3-(4,5-dichloro-2-hydroxyphenyl)prop-2-enoic acid
CID 118829196
(E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid
CID 171000618

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-chloro-2-(2,3,6-trichlorophenyl)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[5-chloro-2-(2,3,6-trichlorophenyl)phenyl]prop-2-enoic acid (CID 134627731) is (Z)-3-[5-chloro-2-(2,3,6-trichlorophenyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-chloro-2-(2,3,6-trichlorophenyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-chloro-2-(2,3,6-trichlorophenyl)phenyl]prop-2-enoic acid is O=C(O)/C=C\c1cc(Cl)ccc1-c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of (Z)-3-[5-chloro-2-(2,3,6-trichlorophenyl)phenyl]prop-2-enoic acid?
The InChIKey is XEQPKXDZZKGTRN-BHQIHCQQSA-N. The full InChI is InChI=1S/C15H8Cl4O2/c16-9-2-3-10(8(7-9)1-6-13(20)21)14-11(17)4-5-12(18)15(14)19/h1-7H,(H,20,21)/b6-1-.
What are the key properties of (Z)-3-[5-chloro-2-(2,3,6-trichlorophenyl)phenyl]prop-2-enoic acid?
(Z)-3-[5-chloro-2-(2,3,6-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 (Z)-3-[5-chloro-2-(2,3,6-trichlorophenyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 134627731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).