1,1-bis(3,5-dichlorophenyl)propan-2-yl 2-methylbut-2-enoate

C20H18Cl4O2 — CID 57051151

IUPAC1,1-bis(3,5-dichlorophenyl)propan-2-yl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(C)C(c1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H18Cl4O2/c1-4-11(2)20(25)26-12(3)19(13-5-15(21)9-16(22)6-13)14-7-17(23)10-18(24)8-14/h4-10,12,19H,1-3H3
InChIKeyYVUTWYNFUWPCSY-UHFFFAOYSA-N
MW432.17 g/mol
LogP7.33
Rot. Bonds5

About 1,1-bis(3,5-dichlorophenyl)propan-2-yl 2-methylbut-2-enoate

1,1-bis(3,5-dichlorophenyl)propan-2-yl 2-methylbut-2-enoate (PubChem CID 57051151) has the molecular formula C20H18Cl4O2 and a molecular weight of 432.17 g/mol. Its IUPAC name is 1,1-bis(3,5-dichlorophenyl)propan-2-yl 2-methylbut-2-enoate.

Molecular Properties

Compound Name1,1-bis(3,5-dichlorophenyl)propan-2-yl 2-methylbut-2-enoate
PubChem CID57051151
Molecular FormulaC20H18Cl4O2
Molecular Weight432.17 g/mol
Exact Mass430.01
IUPAC Name1,1-bis(3,5-dichlorophenyl)propan-2-yl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(C)C(c1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H18Cl4O2/c1-4-11(2)20(25)26-12(3)19(13-5-15(21)9-16(22)6-13)14-7-17(23)10-18(24)8-14/h4-10,12,19H,1-3H3
InChIKeyYVUTWYNFUWPCSY-UHFFFAOYSA-N
XLogP7.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.17
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(3,5-dichlorophenyl)propan-2-yl 2-methylbut-2-enoate?
The IUPAC name of 1,1-bis(3,5-dichlorophenyl)propan-2-yl 2-methylbut-2-enoate (CID 57051151) is 1,1-bis(3,5-dichlorophenyl)propan-2-yl 2-methylbut-2-enoate.
What is the SMILES notation for 1,1-bis(3,5-dichlorophenyl)propan-2-yl 2-methylbut-2-enoate?
The canonical SMILES for 1,1-bis(3,5-dichlorophenyl)propan-2-yl 2-methylbut-2-enoate is CC=C(C)C(=O)OC(C)C(c1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1,1-bis(3,5-dichlorophenyl)propan-2-yl 2-methylbut-2-enoate?
The InChIKey is YVUTWYNFUWPCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl4O2/c1-4-11(2)20(25)26-12(3)19(13-5-15(21)9-16(22)6-13)14-7-17(23)10-18(24)8-14/h4-10,12,19H,1-3H3.
What are the key properties of 1,1-bis(3,5-dichlorophenyl)propan-2-yl 2-methylbut-2-enoate?
1,1-bis(3,5-dichlorophenyl)propan-2-yl 2-methylbut-2-enoate has a molecular weight of 432.17 g/mol, XLogP of 7.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(3,5-dichlorophenyl)propan-2-yl 2-methylbut-2-enoate is sourced from PubChem (CID 57051151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).