[4-[4-[N-(3,5-dimethylphenyl)-4-(3-fluoro-4-prop-2-enoyloxyphenyl)anilino]phenyl]-2-fluorophenyl] prop-2-enoate

C38H29F2NO4 — CID 58520044

IUPAC[4-[4-[N-(3,5-dimethylphenyl)-4-(3-fluoro-4-prop-2-enoyloxyphenyl)anilino]phenyl]-2-fluorophenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C=C)c(F)c4)cc3)c3cc(C)cc(C)c3)cc2)cc1F
InChIInChI=1S/C38H29F2NO4/c1-5-37(42)44-35-17-11-28(22-33(35)39)26-7-13-30(14-8-26)41(32-20-24(3)19-25(4)21-32)31-15-9-27(10-16-31)29-12-18-36(34(40)23-29)45-38(43)6-2/h5-23H,1-2H2,3-4H3
InChIKeyGAFCQOYMVHEQGQ-UHFFFAOYSA-N
MW601.65 g/mol
LogP9.57
Rot. Bonds9

About [4-[4-[N-(3,5-dimethylphenyl)-4-(3-fluoro-4-prop-2-enoyloxyphenyl)anilino]phenyl]-2-fluorophenyl] prop-2-enoate

[4-[4-[N-(3,5-dimethylphenyl)-4-(3-fluoro-4-prop-2-enoyloxyphenyl)anilino]phenyl]-2-fluorophenyl] prop-2-enoate (PubChem CID 58520044) has the molecular formula C38H29F2NO4 and a molecular weight of 601.65 g/mol. Its IUPAC name is [4-[4-[N-(3,5-dimethylphenyl)-4-(3-fluoro-4-prop-2-enoyloxyphenyl)anilino]phenyl]-2-fluorophenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[N-(3,5-dimethylphenyl)-4-(3-fluoro-4-prop-2-enoyloxyphenyl)anilino]phenyl]-2-fluorophenyl] prop-2-enoate
PubChem CID58520044
Molecular FormulaC38H29F2NO4
Molecular Weight601.65 g/mol
Exact Mass601.21
IUPAC Name[4-[4-[N-(3,5-dimethylphenyl)-4-(3-fluoro-4-prop-2-enoyloxyphenyl)anilino]phenyl]-2-fluorophenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C=C)c(F)c4)cc3)c3cc(C)cc(C)c3)cc2)cc1F
InChIInChI=1S/C38H29F2NO4/c1-5-37(42)44-35-17-11-28(22-33(35)39)26-7-13-30(14-8-26)41(32-20-24(3)19-25(4)21-32)31-15-9-27(10-16-31)29-12-18-36(34(40)23-29)45-38(43)6-2/h5-23H,1-2H2,3-4H3
InChIKeyGAFCQOYMVHEQGQ-UHFFFAOYSA-N
XLogP9.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.65
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-[N-(3,5-dimethylphenyl)-4-(3-fluoro-4-prop-2-enoyloxyphenyl)anilino]phenyl]-2-fluorophenyl] prop-2-enoate?
The IUPAC name of [4-[4-[N-(3,5-dimethylphenyl)-4-(3-fluoro-4-prop-2-enoyloxyphenyl)anilino]phenyl]-2-fluorophenyl] prop-2-enoate (CID 58520044) is [4-[4-[N-(3,5-dimethylphenyl)-4-(3-fluoro-4-prop-2-enoyloxyphenyl)anilino]phenyl]-2-fluorophenyl] prop-2-enoate.
What is the SMILES notation for [4-[4-[N-(3,5-dimethylphenyl)-4-(3-fluoro-4-prop-2-enoyloxyphenyl)anilino]phenyl]-2-fluorophenyl] prop-2-enoate?
The canonical SMILES for [4-[4-[N-(3,5-dimethylphenyl)-4-(3-fluoro-4-prop-2-enoyloxyphenyl)anilino]phenyl]-2-fluorophenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C=C)c(F)c4)cc3)c3cc(C)cc(C)c3)cc2)cc1F.
What is the InChIKey of [4-[4-[N-(3,5-dimethylphenyl)-4-(3-fluoro-4-prop-2-enoyloxyphenyl)anilino]phenyl]-2-fluorophenyl] prop-2-enoate?
The InChIKey is GAFCQOYMVHEQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29F2NO4/c1-5-37(42)44-35-17-11-28(22-33(35)39)26-7-13-30(14-8-26)41(32-20-24(3)19-25(4)21-32)31-15-9-27(10-16-31)29-12-18-36(34(40)23-29)45-38(43)6-2/h5-23H,1-2H2,3-4H3.
What are the key properties of [4-[4-[N-(3,5-dimethylphenyl)-4-(3-fluoro-4-prop-2-enoyloxyphenyl)anilino]phenyl]-2-fluorophenyl] prop-2-enoate?
[4-[4-[N-(3,5-dimethylphenyl)-4-(3-fluoro-4-prop-2-enoyloxyphenyl)anilino]phenyl]-2-fluorophenyl] prop-2-enoate has a molecular weight of 601.65 g/mol, XLogP of 9.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[N-(3,5-dimethylphenyl)-4-(3-fluoro-4-prop-2-enoyloxyphenyl)anilino]phenyl]-2-fluorophenyl] prop-2-enoate is sourced from PubChem (CID 58520044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).