[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

C46H33F2NO4S2 — CID 58520091

IUPAC[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
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(OC(=O)C=C)c(-c5ccc(C)s5)c4)cc3F)c(F)c2)cc1-c1ccc(C)s1
InChIInChI=1S/C46H33F2NO4S2/c1-5-45(50)52-41-20-16-30(24-35(41)43-22-12-28(3)54-43)32-14-18-39(37(47)26-32)49(34-10-8-7-9-11-34)40-19-15-33(27-38(40)48)31-17-21-42(53-46(51)6-2)36(25-31)44-23-13-29(4)55-44/h5-27H,1-2H2,3-4H3
InChIKeyIRHRIKKQESGLSI-UHFFFAOYSA-N
MW765.90 g/mol
LogP13.03
Rot. Bonds11

About [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

[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 (PubChem CID 58520091) has the molecular formula C46H33F2NO4S2 and a molecular weight of 765.90 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-(5-methylthiophen-2-yl)phenyl] 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-(5-methylthiophen-2-yl)phenyl] prop-2-enoate
PubChem CID58520091
Molecular FormulaC46H33F2NO4S2
Molecular Weight765.90 g/mol
Exact Mass765.18
IUPAC Name[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
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(OC(=O)C=C)c(-c5ccc(C)s5)c4)cc3F)c(F)c2)cc1-c1ccc(C)s1
InChIInChI=1S/C46H33F2NO4S2/c1-5-45(50)52-41-20-16-30(24-35(41)43-22-12-28(3)54-43)32-14-18-39(37(47)26-32)49(34-10-8-7-9-11-34)40-19-15-33(27-38(40)48)31-17-21-42(53-46(51)6-2)36(25-31)44-23-13-29(4)55-44/h5-27H,1-2H2,3-4H3
InChIKeyIRHRIKKQESGLSI-UHFFFAOYSA-N
XLogP13.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.90
LogP ≤ 513.03
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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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-(5-methylthiophen-2-yl)phenyl] 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-(5-methylthiophen-2-yl)phenyl] prop-2-enoate (CID 58520091) is [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.
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-(5-methylthiophen-2-yl)phenyl] 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-(5-methylthiophen-2-yl)phenyl] 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-c1ccc(C)s1.
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-(5-methylthiophen-2-yl)phenyl] prop-2-enoate?
The InChIKey is IRHRIKKQESGLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33F2NO4S2/c1-5-45(50)52-41-20-16-30(24-35(41)43-22-12-28(3)54-43)32-14-18-39(37(47)26-32)49(34-10-8-7-9-11-34)40-19-15-33(27-38(40)48)31-17-21-42(53-46(51)6-2)36(25-31)44-23-13-29(4)55-44/h5-27H,1-2H2,3-4H3.
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-(5-methylthiophen-2-yl)phenyl] prop-2-enoate?
[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 has a molecular weight of 765.90 g/mol, XLogP of 13.03, 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-(5-methylthiophen-2-yl)phenyl] prop-2-enoate is sourced from PubChem (CID 58520091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).