bis(2-chlorophenyl) 2-methylbut-2-enedioate

C17H12Cl2O4 — CID 54358019

IUPACbis(2-chlorophenyl) 2-methylbut-2-enedioate
SMILESCC(=CC(=O)Oc1ccccc1Cl)C(=O)Oc1ccccc1Cl
InChIInChI=1S/C17H12Cl2O4/c1-11(17(21)23-15-9-5-3-7-13(15)19)10-16(20)22-14-8-4-2-6-12(14)18/h2-10H,1H3
InChIKeyUKMLKOLYXHTMFY-UHFFFAOYSA-N
MW351.19 g/mol
LogP4.45
Rot. Bonds4

About bis(2-chlorophenyl) 2-methylbut-2-enedioate

bis(2-chlorophenyl) 2-methylbut-2-enedioate (PubChem CID 54358019) has the molecular formula C17H12Cl2O4 and a molecular weight of 351.19 g/mol. Its IUPAC name is bis(2-chlorophenyl) 2-methylbut-2-enedioate.

Molecular Properties

Compound Namebis(2-chlorophenyl) 2-methylbut-2-enedioate
PubChem CID54358019
Molecular FormulaC17H12Cl2O4
Molecular Weight351.19 g/mol
Exact Mass350.01
IUPAC Namebis(2-chlorophenyl) 2-methylbut-2-enedioate
SMILESCC(=CC(=O)Oc1ccccc1Cl)C(=O)Oc1ccccc1Cl
InChIInChI=1S/C17H12Cl2O4/c1-11(17(21)23-15-9-5-3-7-13(15)19)10-16(20)22-14-8-4-2-6-12(14)18/h2-10H,1H3
InChIKeyUKMLKOLYXHTMFY-UHFFFAOYSA-N
XLogP4.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 54.45
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'}

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Related Compounds

(2-chlorophenyl) (2E)-3,7-dimethylocta-2,6-dienoate
CID 170275246
ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate
CID 66894720
(2-chlorophenyl) ethaneperoxoate
CID 23043492
(2-chlorophenyl) (2R)-2-bromopropanoate
CID 91194587
ethyl 4-amino-3-(2-chlorophenoxy)but-2-enoate
CID 141377134
(2-chlorophenyl) prop-2-ynoate
CID 130728916
(2-chlorophenyl) 2-methoxyacetate
CID 542147
(2-acetylphenyl) 3-methylbut-2-enoate
CID 86069754
(2-ethylphenyl) 2-methylbut-2-enoate
CID 175294734
(2-chlorophenyl) 4-bromobenzoate
CID 530842
(2-chlorophenyl) N-ethenylcarbamate
CID 71409284
(2-chlorophenyl) (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 19175841

Frequently Asked Questions

What is the IUPAC name of bis(2-chlorophenyl) 2-methylbut-2-enedioate?
The IUPAC name of bis(2-chlorophenyl) 2-methylbut-2-enedioate (CID 54358019) is bis(2-chlorophenyl) 2-methylbut-2-enedioate.
What is the SMILES notation for bis(2-chlorophenyl) 2-methylbut-2-enedioate?
The canonical SMILES for bis(2-chlorophenyl) 2-methylbut-2-enedioate is CC(=CC(=O)Oc1ccccc1Cl)C(=O)Oc1ccccc1Cl.
What is the InChIKey of bis(2-chlorophenyl) 2-methylbut-2-enedioate?
The InChIKey is UKMLKOLYXHTMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2O4/c1-11(17(21)23-15-9-5-3-7-13(15)19)10-16(20)22-14-8-4-2-6-12(14)18/h2-10H,1H3.
What are the key properties of bis(2-chlorophenyl) 2-methylbut-2-enedioate?
bis(2-chlorophenyl) 2-methylbut-2-enedioate has a molecular weight of 351.19 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chlorophenyl) 2-methylbut-2-enedioate is sourced from PubChem (CID 54358019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).