2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]-N-phenylaniline

C28H30FNO — CID 70412094

IUPAC2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]-N-phenylaniline
SMILESC=CCOc1ccc(C(C)(C=C)CCCc2ccc(F)c(Nc3ccccc3)c2)cc1
InChIInChI=1S/C28H30FNO/c1-4-20-31-25-16-14-23(15-17-25)28(3,5-2)19-9-10-22-13-18-26(29)27(21-22)30-24-11-7-6-8-12-24/h4-8,11-18,21,30H,1-2,9-10,19-20H2,3H3
InChIKeyXEMVDOBUHVTMFR-UHFFFAOYSA-N
MW415.55 g/mol
LogP7.60
Rot. Bonds11

About 2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]-N-phenylaniline

2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]-N-phenylaniline (PubChem CID 70412094) has the molecular formula C28H30FNO and a molecular weight of 415.55 g/mol. Its IUPAC name is 2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]-N-phenylaniline.

Molecular Properties

Compound Name2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]-N-phenylaniline
PubChem CID70412094
Molecular FormulaC28H30FNO
Molecular Weight415.55 g/mol
Exact Mass415.23
IUPAC Name2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]-N-phenylaniline
SMILESC=CCOc1ccc(C(C)(C=C)CCCc2ccc(F)c(Nc3ccccc3)c2)cc1
InChIInChI=1S/C28H30FNO/c1-4-20-31-25-16-14-23(15-17-25)28(3,5-2)19-9-10-22-13-18-26(29)27(21-22)30-24-11-7-6-8-12-24/h4-8,11-18,21,30H,1-2,9-10,19-20H2,3H3
InChIKeyXEMVDOBUHVTMFR-UHFFFAOYSA-N
XLogP7.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.55
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]-N-phenylaniline?
The IUPAC name of 2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]-N-phenylaniline (CID 70412094) is 2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]-N-phenylaniline.
What is the SMILES notation for 2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]-N-phenylaniline?
The canonical SMILES for 2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]-N-phenylaniline is C=CCOc1ccc(C(C)(C=C)CCCc2ccc(F)c(Nc3ccccc3)c2)cc1.
What is the InChIKey of 2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]-N-phenylaniline?
The InChIKey is XEMVDOBUHVTMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO/c1-4-20-31-25-16-14-23(15-17-25)28(3,5-2)19-9-10-22-13-18-26(29)27(21-22)30-24-11-7-6-8-12-24/h4-8,11-18,21,30H,1-2,9-10,19-20H2,3H3.
What are the key properties of 2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]-N-phenylaniline?
2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]-N-phenylaniline has a molecular weight of 415.55 g/mol, XLogP of 7.60, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]-N-phenylaniline is sourced from PubChem (CID 70412094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).