3-[4-[N-(3,4-dimethylphenyl)-4-[3-(4,4,4-trifluorobut-2-enoyloxy)propyl]anilino]phenyl]propyl 4,4,4-trifluorobut-2-enoate

C34H33F6NO4 — CID 123450384

IUPAC3-[4-[N-(3,4-dimethylphenyl)-4-[3-(4,4,4-trifluorobut-2-enoyloxy)propyl]anilino]phenyl]propyl 4,4,4-trifluorobut-2-enoate
SMILESCc1ccc(N(c2ccc(CCCOC(=O)C=CC(F)(F)F)cc2)c2ccc(CCCOC(=O)C=CC(F)(F)F)cc2)cc1C
InChIInChI=1S/C34H33F6NO4/c1-24-7-12-30(23-25(24)2)41(28-13-8-26(9-14-28)5-3-21-44-31(42)17-19-33(35,36)37)29-15-10-27(11-16-29)6-4-22-45-32(43)18-20-34(38,39)40/h7-20,23H,3-6,21-22H2,1-2H3
InChIKeyGIIFSEIPJXZMKF-UHFFFAOYSA-N
MW633.63 g/mol
LogP8.96
Rot. Bonds13

About 3-[4-[N-(3,4-dimethylphenyl)-4-[3-(4,4,4-trifluorobut-2-enoyloxy)propyl]anilino]phenyl]propyl 4,4,4-trifluorobut-2-enoate

3-[4-[N-(3,4-dimethylphenyl)-4-[3-(4,4,4-trifluorobut-2-enoyloxy)propyl]anilino]phenyl]propyl 4,4,4-trifluorobut-2-enoate (PubChem CID 123450384) has the molecular formula C34H33F6NO4 and a molecular weight of 633.63 g/mol. Its IUPAC name is 3-[4-[N-(3,4-dimethylphenyl)-4-[3-(4,4,4-trifluorobut-2-enoyloxy)propyl]anilino]phenyl]propyl 4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Name3-[4-[N-(3,4-dimethylphenyl)-4-[3-(4,4,4-trifluorobut-2-enoyloxy)propyl]anilino]phenyl]propyl 4,4,4-trifluorobut-2-enoate
PubChem CID123450384
Molecular FormulaC34H33F6NO4
Molecular Weight633.63 g/mol
Exact Mass633.23
IUPAC Name3-[4-[N-(3,4-dimethylphenyl)-4-[3-(4,4,4-trifluorobut-2-enoyloxy)propyl]anilino]phenyl]propyl 4,4,4-trifluorobut-2-enoate
SMILESCc1ccc(N(c2ccc(CCCOC(=O)C=CC(F)(F)F)cc2)c2ccc(CCCOC(=O)C=CC(F)(F)F)cc2)cc1C
InChIInChI=1S/C34H33F6NO4/c1-24-7-12-30(23-25(24)2)41(28-13-8-26(9-14-28)5-3-21-44-31(42)17-19-33(35,36)37)29-15-10-27(11-16-29)6-4-22-45-32(43)18-20-34(38,39)40/h7-20,23H,3-6,21-22H2,1-2H3
InChIKeyGIIFSEIPJXZMKF-UHFFFAOYSA-N
XLogP8.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.63
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-(3,4-dimethylphenyl)-4-[3-(4,4,4-trifluorobut-2-enoyloxy)propyl]anilino]phenyl]propyl 4,4,4-trifluorobut-2-enoate?
The IUPAC name of 3-[4-[N-(3,4-dimethylphenyl)-4-[3-(4,4,4-trifluorobut-2-enoyloxy)propyl]anilino]phenyl]propyl 4,4,4-trifluorobut-2-enoate (CID 123450384) is 3-[4-[N-(3,4-dimethylphenyl)-4-[3-(4,4,4-trifluorobut-2-enoyloxy)propyl]anilino]phenyl]propyl 4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for 3-[4-[N-(3,4-dimethylphenyl)-4-[3-(4,4,4-trifluorobut-2-enoyloxy)propyl]anilino]phenyl]propyl 4,4,4-trifluorobut-2-enoate?
The canonical SMILES for 3-[4-[N-(3,4-dimethylphenyl)-4-[3-(4,4,4-trifluorobut-2-enoyloxy)propyl]anilino]phenyl]propyl 4,4,4-trifluorobut-2-enoate is Cc1ccc(N(c2ccc(CCCOC(=O)C=CC(F)(F)F)cc2)c2ccc(CCCOC(=O)C=CC(F)(F)F)cc2)cc1C.
What is the InChIKey of 3-[4-[N-(3,4-dimethylphenyl)-4-[3-(4,4,4-trifluorobut-2-enoyloxy)propyl]anilino]phenyl]propyl 4,4,4-trifluorobut-2-enoate?
The InChIKey is GIIFSEIPJXZMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F6NO4/c1-24-7-12-30(23-25(24)2)41(28-13-8-26(9-14-28)5-3-21-44-31(42)17-19-33(35,36)37)29-15-10-27(11-16-29)6-4-22-45-32(43)18-20-34(38,39)40/h7-20,23H,3-6,21-22H2,1-2H3.
What are the key properties of 3-[4-[N-(3,4-dimethylphenyl)-4-[3-(4,4,4-trifluorobut-2-enoyloxy)propyl]anilino]phenyl]propyl 4,4,4-trifluorobut-2-enoate?
3-[4-[N-(3,4-dimethylphenyl)-4-[3-(4,4,4-trifluorobut-2-enoyloxy)propyl]anilino]phenyl]propyl 4,4,4-trifluorobut-2-enoate has a molecular weight of 633.63 g/mol, XLogP of 8.96, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[N-(3,4-dimethylphenyl)-4-[3-(4,4,4-trifluorobut-2-enoyloxy)propyl]anilino]phenyl]propyl 4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 123450384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).