sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate

C16H10ClNaO3 — CID 71831425

IUPACsodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate
SMILESO=C([O-])c1ccccc1C(=O)C=Cc1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C16H11ClO3.Na/c17-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)16(19)20;/h1-10H,(H,19,20);/q;+1/p-1
InChIKeyUJJFJBNEBACOJX-UHFFFAOYSA-M
MW308.70 g/mol
LogP-0.40
Rot. Bonds4

About sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate

sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate (PubChem CID 71831425) has the molecular formula C16H10ClNaO3 and a molecular weight of 308.70 g/mol. Its IUPAC name is sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate.

Molecular Properties

Compound Namesodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate
PubChem CID71831425
Molecular FormulaC16H10ClNaO3
Molecular Weight308.70 g/mol
Exact Mass308.02
IUPAC Namesodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate
SMILESO=C([O-])c1ccccc1C(=O)C=Cc1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C16H11ClO3.Na/c17-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)16(19)20;/h1-10H,(H,19,20);/q;+1/p-1
InChIKeyUJJFJBNEBACOJX-UHFFFAOYSA-M
XLogP-0.40
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.70
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate
CID 42485639
3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 582919
(E)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 155677993
(E)-3-(4-chlorophenyl)-1-[2-(methylamino)phenyl]prop-2-en-1-one
CID 132918811
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 7918870
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 130429832
zinc bis(3-(4-chlorophenyl)prop-2-enoate)
CID 158446938
disodium;4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylate
CID 20685189
(Z)-1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 92532750
sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]-3-oxoinden-1-olate
CID 71829921
2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]benzoic acid
CID 127260328

Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate?
The IUPAC name of sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate (CID 71831425) is sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate.
What is the SMILES notation for sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate?
The canonical SMILES for sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate is O=C([O-])c1ccccc1C(=O)C=Cc1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate?
The InChIKey is UJJFJBNEBACOJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H11ClO3.Na/c17-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)16(19)20;/h1-10H,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate?
sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate has a molecular weight of 308.70 g/mol, XLogP of -0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate is sourced from PubChem (CID 71831425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).