[4-[3-fluoro-4-(N-[2-fluoro-4-[3-(5-methylthiophen-2-yl)-4-prop-2-enoyloxyphenyl]phenyl]anilino)phenyl]-2-thiophen-2-ylphenyl] prop-2-enoate

C45H31F2NO4S2 — CID 143326286

IUPAC[4-[3-fluoro-4-(N-[2-fluoro-4-[3-(5-methylthiophen-2-yl)-4-prop-2-enoyloxyphenyl]phenyl]anilino)phenyl]-2-thiophen-2-ylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(OC(=O)C=C)c(-c5ccc(C)s5)c4)cc3F)c(F)c2)cc1-c1cccs1
InChIInChI=1S/C45H31F2NO4S2/c1-4-44(49)51-40-20-16-29(24-34(40)42-12-9-23-53-42)31-14-18-38(36(46)26-31)48(33-10-7-6-8-11-33)39-19-15-32(27-37(39)47)30-17-21-41(52-45(50)5-2)35(25-30)43-22-13-28(3)54-43/h4-27H,1-2H2,3H3
InChIKeyALLWBKCMRZDGNX-UHFFFAOYSA-N
MW751.88 g/mol
LogP12.72
Rot. Bonds11

About [4-[3-fluoro-4-(N-[2-fluoro-4-[3-(5-methylthiophen-2-yl)-4-prop-2-enoyloxyphenyl]phenyl]anilino)phenyl]-2-thiophen-2-ylphenyl] prop-2-enoate

[4-[3-fluoro-4-(N-[2-fluoro-4-[3-(5-methylthiophen-2-yl)-4-prop-2-enoyloxyphenyl]phenyl]anilino)phenyl]-2-thiophen-2-ylphenyl] prop-2-enoate (PubChem CID 143326286) has the molecular formula C45H31F2NO4S2 and a molecular weight of 751.88 g/mol. Its IUPAC name is [4-[3-fluoro-4-(N-[2-fluoro-4-[3-(5-methylthiophen-2-yl)-4-prop-2-enoyloxyphenyl]phenyl]anilino)phenyl]-2-thiophen-2-ylphenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[3-fluoro-4-(N-[2-fluoro-4-[3-(5-methylthiophen-2-yl)-4-prop-2-enoyloxyphenyl]phenyl]anilino)phenyl]-2-thiophen-2-ylphenyl] prop-2-enoate
PubChem CID143326286
Molecular FormulaC45H31F2NO4S2
Molecular Weight751.88 g/mol
Exact Mass751.17
IUPAC Name[4-[3-fluoro-4-(N-[2-fluoro-4-[3-(5-methylthiophen-2-yl)-4-prop-2-enoyloxyphenyl]phenyl]anilino)phenyl]-2-thiophen-2-ylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(OC(=O)C=C)c(-c5ccc(C)s5)c4)cc3F)c(F)c2)cc1-c1cccs1
InChIInChI=1S/C45H31F2NO4S2/c1-4-44(49)51-40-20-16-29(24-34(40)42-12-9-23-53-42)31-14-18-38(36(46)26-31)48(33-10-7-6-8-11-33)39-19-15-32(27-37(39)47)30-17-21-41(52-45(50)5-2)35(25-30)43-22-13-28(3)54-43/h4-27H,1-2H2,3H3
InChIKeyALLWBKCMRZDGNX-UHFFFAOYSA-N
XLogP12.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.88
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[4-[3-fluoro-4-(N-[2-fluoro-4-[3-(5-methylthiophen-2-yl)-4-prop-2-enoyloxyphenyl]phenyl]anilino)phenyl]-2-(5-methylthiophen-2-yl)phenyl] prop-2-enoate
CID 58520091
[4-(N-[4-[4-(4-prop-2-enoyloxy-N-thiophen-2-ylanilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 22089967
[4-[2-[4-[2,2-Diphenylethenyl(thiophen-2-yl)amino]phenyl]ethenyl]phenyl] prop-2-enoate
CID 57596595
[4-[2-[4-[N-(2,2-dithiophen-2-ylethenyl)anilino]phenyl]ethenyl]phenyl] prop-2-enoate
CID 57596597
[4-[2-[4-[N-[2,2-bis(1-benzothiophen-2-yl)ethenyl]anilino]phenyl]ethenyl]phenyl] prop-2-enoate
CID 57596648
[4-(4-methyl-N-[4-[5-[2-[4-[(Z)-2-[5-[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]thiophen-2-yl]ethenyl]phenyl]ethenyl]thiophen-2-yl]phenyl]anilino)phenyl] prop-2-enoate
CID 57735701
[4-[1-phenyl-2-[4-[4-[2-phenyl-2-(4-prop-2-enoyloxyphenyl)ethenyl]-N-thiophen-2-ylanilino]phenyl]ethenyl]phenyl] prop-2-enoate
CID 57757518
[4-[4-[2-[4-(4-prop-2-enoyloxy-N-thiophen-2-ylanilino)phenyl]prop-1-enyl]-N-thiophen-2-ylanilino]phenyl] prop-2-enoate
CID 57757569
[4-[4-[N-dibenzothiophen-3-yl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520036
[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-thiophen-3-ylanilino]phenyl]phenyl] 2-methylprop-2-enoate
CID 58520042
[4-[4-[N-[4-[5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520047
[4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-[4-[N-[5-(2,2-diphenylethenyl)thiophen-2-yl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]anilino]phenyl]phenyl] prop-2-enoate
CID 58520105

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-(N-[2-fluoro-4-[3-(5-methylthiophen-2-yl)-4-prop-2-enoyloxyphenyl]phenyl]anilino)phenyl]-2-thiophen-2-ylphenyl] prop-2-enoate?
The IUPAC name of [4-[3-fluoro-4-(N-[2-fluoro-4-[3-(5-methylthiophen-2-yl)-4-prop-2-enoyloxyphenyl]phenyl]anilino)phenyl]-2-thiophen-2-ylphenyl] prop-2-enoate (CID 143326286) is [4-[3-fluoro-4-(N-[2-fluoro-4-[3-(5-methylthiophen-2-yl)-4-prop-2-enoyloxyphenyl]phenyl]anilino)phenyl]-2-thiophen-2-ylphenyl] prop-2-enoate.
What is the SMILES notation for [4-[3-fluoro-4-(N-[2-fluoro-4-[3-(5-methylthiophen-2-yl)-4-prop-2-enoyloxyphenyl]phenyl]anilino)phenyl]-2-thiophen-2-ylphenyl] prop-2-enoate?
The canonical SMILES for [4-[3-fluoro-4-(N-[2-fluoro-4-[3-(5-methylthiophen-2-yl)-4-prop-2-enoyloxyphenyl]phenyl]anilino)phenyl]-2-thiophen-2-ylphenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(OC(=O)C=C)c(-c5ccc(C)s5)c4)cc3F)c(F)c2)cc1-c1cccs1.
What is the InChIKey of [4-[3-fluoro-4-(N-[2-fluoro-4-[3-(5-methylthiophen-2-yl)-4-prop-2-enoyloxyphenyl]phenyl]anilino)phenyl]-2-thiophen-2-ylphenyl] prop-2-enoate?
The InChIKey is ALLWBKCMRZDGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31F2NO4S2/c1-4-44(49)51-40-20-16-29(24-34(40)42-12-9-23-53-42)31-14-18-38(36(46)26-31)48(33-10-7-6-8-11-33)39-19-15-32(27-37(39)47)30-17-21-41(52-45(50)5-2)35(25-30)43-22-13-28(3)54-43/h4-27H,1-2H2,3H3.
What are the key properties of [4-[3-fluoro-4-(N-[2-fluoro-4-[3-(5-methylthiophen-2-yl)-4-prop-2-enoyloxyphenyl]phenyl]anilino)phenyl]-2-thiophen-2-ylphenyl] prop-2-enoate?
[4-[3-fluoro-4-(N-[2-fluoro-4-[3-(5-methylthiophen-2-yl)-4-prop-2-enoyloxyphenyl]phenyl]anilino)phenyl]-2-thiophen-2-ylphenyl] prop-2-enoate has a molecular weight of 751.88 g/mol, XLogP of 12.72, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-4-(N-[2-fluoro-4-[3-(5-methylthiophen-2-yl)-4-prop-2-enoyloxyphenyl]phenyl]anilino)phenyl]-2-thiophen-2-ylphenyl] prop-2-enoate is sourced from PubChem (CID 143326286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).