sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]-3-oxoinden-1-olate

C18H10ClNaO3 — CID 71829921

IUPACsodium 2-[3-(4-chlorophenyl)prop-2-enoyl]-3-oxoinden-1-olate
SMILESO=C(C=Cc1ccc(Cl)cc1)C1=C([O-])c2ccccc2C1=O.[Na+]
InChIInChI=1S/C18H11ClO3.Na/c19-12-8-5-11(6-9-12)7-10-15(20)16-17(21)13-3-1-2-4-14(13)18(16)22;/h1-10,21H;/q;+1/p-1
InChIKeyAXNBEQJMUFFBOH-UHFFFAOYSA-M
MW332.72 g/mol
LogP-0.11
Rot. Bonds3

About sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]-3-oxoinden-1-olate

sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]-3-oxoinden-1-olate (PubChem CID 71829921) has the molecular formula C18H10ClNaO3 and a molecular weight of 332.72 g/mol. Its IUPAC name is sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]-3-oxoinden-1-olate.

Molecular Properties

Compound Namesodium 2-[3-(4-chlorophenyl)prop-2-enoyl]-3-oxoinden-1-olate
PubChem CID71829921
Molecular FormulaC18H10ClNaO3
Molecular Weight332.72 g/mol
Exact Mass332.02
IUPAC Namesodium 2-[3-(4-chlorophenyl)prop-2-enoyl]-3-oxoinden-1-olate
SMILESO=C(C=Cc1ccc(Cl)cc1)C1=C([O-])c2ccccc2C1=O.[Na+]
InChIInChI=1S/C18H11ClO3.Na/c19-12-8-5-11(6-9-12)7-10-15(20)16-17(21)13-3-1-2-4-14(13)18(16)22;/h1-10,21H;/q;+1/p-1
InChIKeyAXNBEQJMUFFBOH-UHFFFAOYSA-M
XLogP-0.11
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.72
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

sodium 2-[(E)-3-(4-iodophenyl)prop-2-enoyl]-3-oxoinden-1-olate
CID 23698220
sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate
CID 71831425
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate
CID 42485639
3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 582919
sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 130429832
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 7918870
(E)-3-(4-chlorophenyl)-1-(9H-fluoren-9-yl)prop-2-en-1-one
CID 101015149
zinc bis(3-(4-chlorophenyl)prop-2-enoate)
CID 158446938
(E)-3-(4-chlorophenyl)prop-2-enoyl chloride
CID 11252649
3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid
CID 173256953
(Z)-1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 92532750

Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]-3-oxoinden-1-olate?
The IUPAC name of sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]-3-oxoinden-1-olate (CID 71829921) is sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]-3-oxoinden-1-olate.
What is the SMILES notation for sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]-3-oxoinden-1-olate?
The canonical SMILES for sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]-3-oxoinden-1-olate is O=C(C=Cc1ccc(Cl)cc1)C1=C([O-])c2ccccc2C1=O.[Na+].
What is the InChIKey of sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]-3-oxoinden-1-olate?
The InChIKey is AXNBEQJMUFFBOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H11ClO3.Na/c19-12-8-5-11(6-9-12)7-10-15(20)16-17(21)13-3-1-2-4-14(13)18(16)22;/h1-10,21H;/q;+1/p-1.
What are the key properties of sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]-3-oxoinden-1-olate?
sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]-3-oxoinden-1-olate has a molecular weight of 332.72 g/mol, XLogP of -0.11, 3 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]-3-oxoinden-1-olate is sourced from PubChem (CID 71829921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).