(Z)-2-chloro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid

C9H2Cl6O2 — CID 173451875

IUPAC(Z)-2-chloro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid
SMILESO=C(O)/C(Cl)=C/c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H2Cl6O2/c10-3(9(16)17)1-2-4(11)6(13)8(15)7(14)5(2)12/h1H,(H,16,17)/b3-1-
InChIKeyDCAMUURUAGICEL-IWQZZHSRSA-N
MW354.83 g/mol
LogP5.62
Rot. Bonds2

About (Z)-2-chloro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid

(Z)-2-chloro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid (PubChem CID 173451875) has the molecular formula C9H2Cl6O2 and a molecular weight of 354.83 g/mol. Its IUPAC name is (Z)-2-chloro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-chloro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid
PubChem CID173451875
Molecular FormulaC9H2Cl6O2
Molecular Weight354.83 g/mol
Exact Mass351.82
IUPAC Name(Z)-2-chloro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid
SMILESO=C(O)/C(Cl)=C/c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H2Cl6O2/c10-3(9(16)17)1-2-4(11)6(13)8(15)7(14)5(2)12/h1H,(H,16,17)/b3-1-
InChIKeyDCAMUURUAGICEL-IWQZZHSRSA-N
XLogP5.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.83
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 (Z)-2-chloro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-chloro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid (CID 173451875) is (Z)-2-chloro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-chloro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-chloro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid is O=C(O)/C(Cl)=C/c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of (Z)-2-chloro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid?
The InChIKey is DCAMUURUAGICEL-IWQZZHSRSA-N. The full InChI is InChI=1S/C9H2Cl6O2/c10-3(9(16)17)1-2-4(11)6(13)8(15)7(14)5(2)12/h1H,(H,16,17)/b3-1-.
What are the key properties of (Z)-2-chloro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid?
(Z)-2-chloro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid has a molecular weight of 354.83 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-chloro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 173451875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).