diethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate

C20H19ClO4 — CID 11462500

IUPACdiethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C20H19ClO4/c1-3-24-19(22)18(20(23)25-4-2)17(14-9-6-5-7-10-14)15-11-8-12-16(21)13-15/h5-13H,3-4H2,1-2H3
InChIKeyMVYKXPGNBVCMFK-UHFFFAOYSA-N
MW358.82 g/mol
LogP4.27
Rot. Bonds6

About diethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate

diethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate (PubChem CID 11462500) has the molecular formula C20H19ClO4 and a molecular weight of 358.82 g/mol. Its IUPAC name is diethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate
PubChem CID11462500
Molecular FormulaC20H19ClO4
Molecular Weight358.82 g/mol
Exact Mass358.10
IUPAC Namediethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C20H19ClO4/c1-3-24-19(22)18(20(23)25-4-2)17(14-9-6-5-7-10-14)15-11-8-12-16(21)13-15/h5-13H,3-4H2,1-2H3
InChIKeyMVYKXPGNBVCMFK-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-(3-chloro-N-methylanilino)-3-hydroxy-3-phenylprop-2-enoate
CID 54749765
chlorobenzene;diethyl 2-methylidenepropanedioate
CID 174760739
ethyl N-[(3-chlorobenzoyl)amino]carbamate
CID 7979102
ethyl 2-(3-chloroanilino)prop-2-enoate
CID 150837034
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 4-(3-chlorophenyl)-2-[methoxy(methyl)amino]-4-oxobut-2-enoate
CID 140584047
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
ethyl 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 43218423
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
chlorobenzene;ethyl 2-methylprop-2-enoate;hydrate
CID 158184145
ethyl 2-benzoyl-3-ethoxybut-2-enoate
CID 54223445
ethyl (2Z)-2-hydroxyimino-2-phenylacetate
CID 15075005

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate?
The IUPAC name of diethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate (CID 11462500) is diethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate?
The canonical SMILES for diethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C(c1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of diethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate?
The InChIKey is MVYKXPGNBVCMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO4/c1-3-24-19(22)18(20(23)25-4-2)17(14-9-6-5-7-10-14)15-11-8-12-16(21)13-15/h5-13H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate?
diethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate has a molecular weight of 358.82 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate is sourced from PubChem (CID 11462500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).