5-chloro-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxybenzoic acid

C16H10Cl2O4 — CID 54854829

IUPAC5-chloro-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxybenzoic acid
SMILESO=C(/C=C/c1ccc(Cl)cc1)Oc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C16H10Cl2O4/c17-11-4-1-10(2-5-11)3-8-15(19)22-14-7-6-12(18)9-13(14)16(20)21/h1-9H,(H,20,21)/b8-3+
InChIKeyPTNHZXVOIRGXLP-FPYGCLRLSA-N
MW337.16 g/mol
LogP4.31
Rot. Bonds4

About 5-chloro-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxybenzoic acid

5-chloro-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxybenzoic acid (PubChem CID 54854829) has the molecular formula C16H10Cl2O4 and a molecular weight of 337.16 g/mol. Its IUPAC name is 5-chloro-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxybenzoic acid.

Molecular Properties

Compound Name5-chloro-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxybenzoic acid
PubChem CID54854829
Molecular FormulaC16H10Cl2O4
Molecular Weight337.16 g/mol
Exact Mass336.00
IUPAC Name5-chloro-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxybenzoic acid
SMILESO=C(/C=C/c1ccc(Cl)cc1)Oc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C16H10Cl2O4/c17-11-4-1-10(2-5-11)3-8-15(19)22-14-7-6-12(18)9-13(14)16(20)21/h1-9H,(H,20,21)/b8-3+
InChIKeyPTNHZXVOIRGXLP-FPYGCLRLSA-N
XLogP4.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 54.31
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

5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854493
(2,4-dichlorophenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 918157
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
(2,4-dichlorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 774847
5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid
CID 54361582
(4-chloro-2-formylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 713446
(4-hydroxyphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 118274615
(4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate
CID 731144
(4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 720791
5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid
CID 22095550
[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19167312
(3-formylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 39199925

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxybenzoic acid?
The IUPAC name of 5-chloro-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxybenzoic acid (CID 54854829) is 5-chloro-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxybenzoic acid.
What is the SMILES notation for 5-chloro-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxybenzoic acid?
The canonical SMILES for 5-chloro-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxybenzoic acid is O=C(/C=C/c1ccc(Cl)cc1)Oc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxybenzoic acid?
The InChIKey is PTNHZXVOIRGXLP-FPYGCLRLSA-N. The full InChI is InChI=1S/C16H10Cl2O4/c17-11-4-1-10(2-5-11)3-8-15(19)22-14-7-6-12(18)9-13(14)16(20)21/h1-9H,(H,20,21)/b8-3+.
What are the key properties of 5-chloro-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxybenzoic acid?
5-chloro-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxybenzoic acid has a molecular weight of 337.16 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxybenzoic acid is sourced from PubChem (CID 54854829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).