ethyl 3-[5-benzylsulfanyl-2-(4-bromo-5-fluoro-2-methoxyanilino)-4-fluorophenyl]prop-2-enoate

C25H22BrF2NO3S — CID 123209388

IUPACethyl 3-[5-benzylsulfanyl-2-(4-bromo-5-fluoro-2-methoxyanilino)-4-fluorophenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(SCc2ccccc2)c(F)cc1Nc1cc(F)c(Br)cc1OC
InChIInChI=1S/C25H22BrF2NO3S/c1-3-32-25(30)10-9-17-11-24(33-15-16-7-5-4-6-8-16)20(28)14-21(17)29-22-13-19(27)18(26)12-23(22)31-2/h4-14,29H,3,15H2,1-2H3
InChIKeyDJUQEAXWVSJCGM-UHFFFAOYSA-N
MW534.42 g/mol
LogP7.35
Rot. Bonds9

About ethyl 3-[5-benzylsulfanyl-2-(4-bromo-5-fluoro-2-methoxyanilino)-4-fluorophenyl]prop-2-enoate

ethyl 3-[5-benzylsulfanyl-2-(4-bromo-5-fluoro-2-methoxyanilino)-4-fluorophenyl]prop-2-enoate (PubChem CID 123209388) has the molecular formula C25H22BrF2NO3S and a molecular weight of 534.42 g/mol. Its IUPAC name is ethyl 3-[5-benzylsulfanyl-2-(4-bromo-5-fluoro-2-methoxyanilino)-4-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[5-benzylsulfanyl-2-(4-bromo-5-fluoro-2-methoxyanilino)-4-fluorophenyl]prop-2-enoate
PubChem CID123209388
Molecular FormulaC25H22BrF2NO3S
Molecular Weight534.42 g/mol
Exact Mass533.05
IUPAC Nameethyl 3-[5-benzylsulfanyl-2-(4-bromo-5-fluoro-2-methoxyanilino)-4-fluorophenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(SCc2ccccc2)c(F)cc1Nc1cc(F)c(Br)cc1OC
InChIInChI=1S/C25H22BrF2NO3S/c1-3-32-25(30)10-9-17-11-24(33-15-16-7-5-4-6-8-16)20(28)14-21(17)29-22-13-19(27)18(26)12-23(22)31-2/h4-14,29H,3,15H2,1-2H3
InChIKeyDJUQEAXWVSJCGM-UHFFFAOYSA-N
XLogP7.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.42
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[5-benzylsulfanyl-2-(4-bromo-5-fluoro-2-methoxyanilino)-4-fluorophenyl]prop-2-enoate with MolForge

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Related Compounds

ethane;ethyl (E)-3-[5-benzylsulfanyl-2-[4,5-bis(ethenyl)-2-methoxyanilino]phenyl]prop-2-enoate
CID 144759042
ethyl 3-[5-benzylsulfanyl-2-(2-bromo-4-chloroanilino)phenyl]prop-2-enoate
CID 123782572
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093
ethyl (E)-3-(2-fluoro-3-methoxyphenyl)prop-2-enoate
CID 119086600
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 59760132
ethyl (Z)-3-(2-benzyl-3-methoxyphenyl)prop-2-enoate
CID 142648708
ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745
ethyl 3-[4-fluoro-2-(8-phenyloctyl)phenyl]prop-2-enoate
CID 67945581
ethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate
CID 71713736
2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid
CID 169480788
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-benzylsulfanyl-2-(4-bromo-5-fluoro-2-methoxyanilino)-4-fluorophenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[5-benzylsulfanyl-2-(4-bromo-5-fluoro-2-methoxyanilino)-4-fluorophenyl]prop-2-enoate (CID 123209388) is ethyl 3-[5-benzylsulfanyl-2-(4-bromo-5-fluoro-2-methoxyanilino)-4-fluorophenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[5-benzylsulfanyl-2-(4-bromo-5-fluoro-2-methoxyanilino)-4-fluorophenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[5-benzylsulfanyl-2-(4-bromo-5-fluoro-2-methoxyanilino)-4-fluorophenyl]prop-2-enoate is CCOC(=O)C=Cc1cc(SCc2ccccc2)c(F)cc1Nc1cc(F)c(Br)cc1OC.
What is the InChIKey of ethyl 3-[5-benzylsulfanyl-2-(4-bromo-5-fluoro-2-methoxyanilino)-4-fluorophenyl]prop-2-enoate?
The InChIKey is DJUQEAXWVSJCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrF2NO3S/c1-3-32-25(30)10-9-17-11-24(33-15-16-7-5-4-6-8-16)20(28)14-21(17)29-22-13-19(27)18(26)12-23(22)31-2/h4-14,29H,3,15H2,1-2H3.
What are the key properties of ethyl 3-[5-benzylsulfanyl-2-(4-bromo-5-fluoro-2-methoxyanilino)-4-fluorophenyl]prop-2-enoate?
ethyl 3-[5-benzylsulfanyl-2-(4-bromo-5-fluoro-2-methoxyanilino)-4-fluorophenyl]prop-2-enoate has a molecular weight of 534.42 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-benzylsulfanyl-2-(4-bromo-5-fluoro-2-methoxyanilino)-4-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 123209388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).