1-O-(2,3-dichlorophenyl) 4-O-naphthalen-1-yl (E)-but-2-enedioate

C20H12Cl2O4 — CID 91718772

IUPAC1-O-(2,3-dichlorophenyl) 4-O-naphthalen-1-yl (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1cccc2ccccc12)Oc1cccc(Cl)c1Cl
InChIInChI=1S/C20H12Cl2O4/c21-15-8-4-10-17(20(15)22)26-19(24)12-11-18(23)25-16-9-3-6-13-5-1-2-7-14(13)16/h1-12H/b12-11+
InChIKeyIIZDNOZTVZYROQ-VAWYXSNFSA-N
MW387.22 g/mol
LogP5.21
Rot. Bonds4

About 1-O-(2,3-dichlorophenyl) 4-O-naphthalen-1-yl (E)-but-2-enedioate

1-O-(2,3-dichlorophenyl) 4-O-naphthalen-1-yl (E)-but-2-enedioate (PubChem CID 91718772) has the molecular formula C20H12Cl2O4 and a molecular weight of 387.22 g/mol. Its IUPAC name is 1-O-(2,3-dichlorophenyl) 4-O-naphthalen-1-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(2,3-dichlorophenyl) 4-O-naphthalen-1-yl (E)-but-2-enedioate
PubChem CID91718772
Molecular FormulaC20H12Cl2O4
Molecular Weight387.22 g/mol
Exact Mass386.01
IUPAC Name1-O-(2,3-dichlorophenyl) 4-O-naphthalen-1-yl (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1cccc2ccccc12)Oc1cccc(Cl)c1Cl
InChIInChI=1S/C20H12Cl2O4/c21-15-8-4-10-17(20(15)22)26-19(24)12-11-18(23)25-16-9-3-6-13-5-1-2-7-14(13)16/h1-12H/b12-11+
InChIKeyIIZDNOZTVZYROQ-VAWYXSNFSA-N
XLogP5.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.22
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(2,3-dichlorophenyl) 4-O-naphthalen-1-yl (E)-but-2-enedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,3-dichlorophenyl) 4-O-naphthalen-1-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-(2,3-dichlorophenyl) 4-O-naphthalen-1-yl (E)-but-2-enedioate (CID 91718772) is 1-O-(2,3-dichlorophenyl) 4-O-naphthalen-1-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(2,3-dichlorophenyl) 4-O-naphthalen-1-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-(2,3-dichlorophenyl) 4-O-naphthalen-1-yl (E)-but-2-enedioate is O=C(/C=C/C(=O)Oc1cccc2ccccc12)Oc1cccc(Cl)c1Cl.
What is the InChIKey of 1-O-(2,3-dichlorophenyl) 4-O-naphthalen-1-yl (E)-but-2-enedioate?
The InChIKey is IIZDNOZTVZYROQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H12Cl2O4/c21-15-8-4-10-17(20(15)22)26-19(24)12-11-18(23)25-16-9-3-6-13-5-1-2-7-14(13)16/h1-12H/b12-11+.
What are the key properties of 1-O-(2,3-dichlorophenyl) 4-O-naphthalen-1-yl (E)-but-2-enedioate?
1-O-(2,3-dichlorophenyl) 4-O-naphthalen-1-yl (E)-but-2-enedioate has a molecular weight of 387.22 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,3-dichlorophenyl) 4-O-naphthalen-1-yl (E)-but-2-enedioate is sourced from PubChem (CID 91718772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).