bis((E)-2-(4-chlorophenyl)-3-(3-fluorophenyl)prop-2-enoic acid);dibenzyltin

C44H34Cl2F2O4Sn — CID 11251476

IUPACbis((E)-2-(4-chlorophenyl)-3-(3-fluorophenyl)prop-2-enoic acid);dibenzyltin
SMILESO=C(O)/C(=C/c1cccc(F)c1)c1ccc(Cl)cc1.O=C(O)/C(=C/c1cccc(F)c1)c1ccc(Cl)cc1.c1ccc(C[Sn]Cc2ccccc2)cc1
InChIInChI=1S/2C15H10ClFO2.2C7H7.Sn/c2*16-12-6-4-11(5-7-12)14(15(18)19)9-10-2-1-3-13(17)8-10;2*1-7-5-3-2-4-6-7;/h2*1-9H,(H,18,19);2*2-6H,1H2;/b2*14-9+;;;
InChIKeyIUPJUBAQDQEYCX-MNDNPDPASA-N
MW854.37 g/mol
LogP11.30
Rot. Bonds10

About bis((E)-2-(4-chlorophenyl)-3-(3-fluorophenyl)prop-2-enoic acid);dibenzyltin

bis((E)-2-(4-chlorophenyl)-3-(3-fluorophenyl)prop-2-enoic acid);dibenzyltin (PubChem CID 11251476) has the molecular formula C44H34Cl2F2O4Sn and a molecular weight of 854.37 g/mol. Its IUPAC name is bis((E)-2-(4-chlorophenyl)-3-(3-fluorophenyl)prop-2-enoic acid);dibenzyltin.

Molecular Properties

Compound Namebis((E)-2-(4-chlorophenyl)-3-(3-fluorophenyl)prop-2-enoic acid);dibenzyltin
PubChem CID11251476
Molecular FormulaC44H34Cl2F2O4Sn
Molecular Weight854.37 g/mol
Exact Mass854.08
IUPAC Namebis((E)-2-(4-chlorophenyl)-3-(3-fluorophenyl)prop-2-enoic acid);dibenzyltin
SMILESO=C(O)/C(=C/c1cccc(F)c1)c1ccc(Cl)cc1.O=C(O)/C(=C/c1cccc(F)c1)c1ccc(Cl)cc1.c1ccc(C[Sn]Cc2ccccc2)cc1
InChIInChI=1S/2C15H10ClFO2.2C7H7.Sn/c2*16-12-6-4-11(5-7-12)14(15(18)19)9-10-2-1-3-13(17)8-10;2*1-7-5-3-2-4-6-7;/h2*1-9H,(H,18,19);2*2-6H,1H2;/b2*14-9+;;;
InChIKeyIUPJUBAQDQEYCX-MNDNPDPASA-N
XLogP11.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.37
LogP ≤ 511.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-fluorophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83952444
(Z)-2-(4-ethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952457
(Z)-3-(3-fluorophenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83952465
(Z)-3-(3-fluorophenyl)-2-(4-methylphenyl)prop-2-enoic acid
CID 83952437
(Z)-2-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952414
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952468
(Z)-2,3-bis(4-chlorophenyl)prop-2-enoic acid
CID 6276844
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952460
(E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid
CID 125466600
4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid
CID 83955767
(Z)-2-(2,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952415
(Z)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 7063195

Frequently Asked Questions

What is the IUPAC name of bis((E)-2-(4-chlorophenyl)-3-(3-fluorophenyl)prop-2-enoic acid);dibenzyltin?
The IUPAC name of bis((E)-2-(4-chlorophenyl)-3-(3-fluorophenyl)prop-2-enoic acid);dibenzyltin (CID 11251476) is bis((E)-2-(4-chlorophenyl)-3-(3-fluorophenyl)prop-2-enoic acid);dibenzyltin.
What is the SMILES notation for bis((E)-2-(4-chlorophenyl)-3-(3-fluorophenyl)prop-2-enoic acid);dibenzyltin?
The canonical SMILES for bis((E)-2-(4-chlorophenyl)-3-(3-fluorophenyl)prop-2-enoic acid);dibenzyltin is O=C(O)/C(=C/c1cccc(F)c1)c1ccc(Cl)cc1.O=C(O)/C(=C/c1cccc(F)c1)c1ccc(Cl)cc1.c1ccc(C[Sn]Cc2ccccc2)cc1.
What is the InChIKey of bis((E)-2-(4-chlorophenyl)-3-(3-fluorophenyl)prop-2-enoic acid);dibenzyltin?
The InChIKey is IUPJUBAQDQEYCX-MNDNPDPASA-N. The full InChI is InChI=1S/2C15H10ClFO2.2C7H7.Sn/c2*16-12-6-4-11(5-7-12)14(15(18)19)9-10-2-1-3-13(17)8-10;2*1-7-5-3-2-4-6-7;/h2*1-9H,(H,18,19);2*2-6H,1H2;/b2*14-9+;;;.
What are the key properties of bis((E)-2-(4-chlorophenyl)-3-(3-fluorophenyl)prop-2-enoic acid);dibenzyltin?
bis((E)-2-(4-chlorophenyl)-3-(3-fluorophenyl)prop-2-enoic acid);dibenzyltin has a molecular weight of 854.37 g/mol, XLogP of 11.30, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-2-(4-chlorophenyl)-3-(3-fluorophenyl)prop-2-enoic acid);dibenzyltin is sourced from PubChem (CID 11251476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).