diethyl 2-[4,4-bis(4-chlorophenyl)-4-hydroxybut-2-ynyl]-2-[(4-methoxyphenyl)methyl]propanedioate

C31H30Cl2O6 — CID 102389397

IUPACdiethyl 2-[4,4-bis(4-chlorophenyl)-4-hydroxybut-2-ynyl]-2-[(4-methoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(CC#CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)(Cc1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C31H30Cl2O6/c1-4-38-28(34)30(29(35)39-5-2,21-22-7-17-27(37-3)18-8-22)19-6-20-31(36,23-9-13-25(32)14-10-23)24-11-15-26(33)16-12-24/h7-18,36H,4-5,19,21H2,1-3H3
InChIKeyVSTMROZPAFHEHW-UHFFFAOYSA-N
MW569.48 g/mol
LogP5.99
Rot. Bonds10

About diethyl 2-[4,4-bis(4-chlorophenyl)-4-hydroxybut-2-ynyl]-2-[(4-methoxyphenyl)methyl]propanedioate

diethyl 2-[4,4-bis(4-chlorophenyl)-4-hydroxybut-2-ynyl]-2-[(4-methoxyphenyl)methyl]propanedioate (PubChem CID 102389397) has the molecular formula C31H30Cl2O6 and a molecular weight of 569.48 g/mol. Its IUPAC name is diethyl 2-[4,4-bis(4-chlorophenyl)-4-hydroxybut-2-ynyl]-2-[(4-methoxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4,4-bis(4-chlorophenyl)-4-hydroxybut-2-ynyl]-2-[(4-methoxyphenyl)methyl]propanedioate
PubChem CID102389397
Molecular FormulaC31H30Cl2O6
Molecular Weight569.48 g/mol
Exact Mass568.14
IUPAC Namediethyl 2-[4,4-bis(4-chlorophenyl)-4-hydroxybut-2-ynyl]-2-[(4-methoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(CC#CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)(Cc1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C31H30Cl2O6/c1-4-38-28(34)30(29(35)39-5-2,21-22-7-17-27(37-3)18-8-22)19-6-20-31(36,23-9-13-25(32)14-10-23)24-11-15-26(33)16-12-24/h7-18,36H,4-5,19,21H2,1-3H3
InChIKeyVSTMROZPAFHEHW-UHFFFAOYSA-N
XLogP5.99
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.48
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2-[4,4-bis(4-chlorophenyl)-4-hydroxybut-2-ynyl]-2-[(4-methoxyphenyl)methyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-[2-(dimethylamino)ethyl]-2-[(4-methoxyphenyl)methyl]propanedioate
CID 11759916
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
1-O-[(4-chlorophenyl)methyl] 3-O-ethyl 2,2-diethylpropanedioate
CID 91712632
ethyl (2R)-2,3-dihydroxy-2-(4-methoxyphenyl)propanoate
CID 121000481
2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid
CID 58403888
2-(4-chlorophenyl)-2-ethoxycarbonylhex-4-ynoic acid
CID 103974770
ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10713588
ethyl 3-(4-methoxyphenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10522251
methyl 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 58031954
(2R)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-methylpropanal
CID 42177102
2-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)propan-2-yl]acetamide
CID 113091682
ethyl 2-amino-2-(4-methoxyphenyl)butanoate
CID 5027941

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4,4-bis(4-chlorophenyl)-4-hydroxybut-2-ynyl]-2-[(4-methoxyphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[4,4-bis(4-chlorophenyl)-4-hydroxybut-2-ynyl]-2-[(4-methoxyphenyl)methyl]propanedioate (CID 102389397) is diethyl 2-[4,4-bis(4-chlorophenyl)-4-hydroxybut-2-ynyl]-2-[(4-methoxyphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[4,4-bis(4-chlorophenyl)-4-hydroxybut-2-ynyl]-2-[(4-methoxyphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[4,4-bis(4-chlorophenyl)-4-hydroxybut-2-ynyl]-2-[(4-methoxyphenyl)methyl]propanedioate is CCOC(=O)C(CC#CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)(Cc1ccc(OC)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[4,4-bis(4-chlorophenyl)-4-hydroxybut-2-ynyl]-2-[(4-methoxyphenyl)methyl]propanedioate?
The InChIKey is VSTMROZPAFHEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2O6/c1-4-38-28(34)30(29(35)39-5-2,21-22-7-17-27(37-3)18-8-22)19-6-20-31(36,23-9-13-25(32)14-10-23)24-11-15-26(33)16-12-24/h7-18,36H,4-5,19,21H2,1-3H3.
What are the key properties of diethyl 2-[4,4-bis(4-chlorophenyl)-4-hydroxybut-2-ynyl]-2-[(4-methoxyphenyl)methyl]propanedioate?
diethyl 2-[4,4-bis(4-chlorophenyl)-4-hydroxybut-2-ynyl]-2-[(4-methoxyphenyl)methyl]propanedioate has a molecular weight of 569.48 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4,4-bis(4-chlorophenyl)-4-hydroxybut-2-ynyl]-2-[(4-methoxyphenyl)methyl]propanedioate is sourced from PubChem (CID 102389397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).