2,2-dibenzyl-3-methylidenepentanedioic acid;dichloromethane

C21H22Cl2O4 — CID 174405810

IUPAC2,2-dibenzyl-3-methylidenepentanedioic acid;dichloromethane
SMILESC=C(CC(=O)O)C(Cc1ccccc1)(Cc1ccccc1)C(=O)O.ClCCl
InChIInChI=1S/C20H20O4.CH2Cl2/c1-15(12-18(21)22)20(19(23)24,13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17;2-1-3/h2-11H,1,12-14H2,(H,21,22)(H,23,24);1H2
InChIKeyQYDVVINMWXUIFD-UHFFFAOYSA-N
MW409.31 g/mol
LogP5.00
Rot. Bonds8

About 2,2-dibenzyl-3-methylidenepentanedioic acid;dichloromethane

2,2-dibenzyl-3-methylidenepentanedioic acid;dichloromethane (PubChem CID 174405810) has the molecular formula C21H22Cl2O4 and a molecular weight of 409.31 g/mol. Its IUPAC name is 2,2-dibenzyl-3-methylidenepentanedioic acid;dichloromethane.

Molecular Properties

Compound Name2,2-dibenzyl-3-methylidenepentanedioic acid;dichloromethane
PubChem CID174405810
Molecular FormulaC21H22Cl2O4
Molecular Weight409.31 g/mol
Exact Mass408.09
IUPAC Name2,2-dibenzyl-3-methylidenepentanedioic acid;dichloromethane
SMILESC=C(CC(=O)O)C(Cc1ccccc1)(Cc1ccccc1)C(=O)O.ClCCl
InChIInChI=1S/C20H20O4.CH2Cl2/c1-15(12-18(21)22)20(19(23)24,13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17;2-1-3/h2-11H,1,12-14H2,(H,21,22)(H,23,24);1H2
InChIKeyQYDVVINMWXUIFD-UHFFFAOYSA-N
XLogP5.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
lithium;potassium;2-benzyl-2-ethylpropanedioic acid;hydride
CID 174967849
4,4-difluoro-3-oxo-5-phenylpentanoic acid
CID 118342949
2-benzyl-2-pentylpropanedioic acid
CID 141045476
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid
CID 70386018
(2R)-2-amino-2-chloro-3-phenylpropanoic acid
CID 21116120
2-benzyl-2-ethyl-3-oxohexanoic acid
CID 154135206
2,2-difluoro-3-phenylpropanoic acid
CID 69365338
2-benzyl-3-methylidene-2-[2-(4-methylphenyl)-2-oxoethyl]butanedioic acid
CID 22289507
2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
CID 22289332
3,3-dibenzyl-4-ethoxypent-4-en-2-one
CID 12735122

Frequently Asked Questions

What is the IUPAC name of 2,2-dibenzyl-3-methylidenepentanedioic acid;dichloromethane?
The IUPAC name of 2,2-dibenzyl-3-methylidenepentanedioic acid;dichloromethane (CID 174405810) is 2,2-dibenzyl-3-methylidenepentanedioic acid;dichloromethane.
What is the SMILES notation for 2,2-dibenzyl-3-methylidenepentanedioic acid;dichloromethane?
The canonical SMILES for 2,2-dibenzyl-3-methylidenepentanedioic acid;dichloromethane is C=C(CC(=O)O)C(Cc1ccccc1)(Cc1ccccc1)C(=O)O.ClCCl.
What is the InChIKey of 2,2-dibenzyl-3-methylidenepentanedioic acid;dichloromethane?
The InChIKey is QYDVVINMWXUIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4.CH2Cl2/c1-15(12-18(21)22)20(19(23)24,13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17;2-1-3/h2-11H,1,12-14H2,(H,21,22)(H,23,24);1H2.
What are the key properties of 2,2-dibenzyl-3-methylidenepentanedioic acid;dichloromethane?
2,2-dibenzyl-3-methylidenepentanedioic acid;dichloromethane has a molecular weight of 409.31 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibenzyl-3-methylidenepentanedioic acid;dichloromethane is sourced from PubChem (CID 174405810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).