5-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-phenylaniline

C27H28FNO — CID 14279559

IUPAC5-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-phenylaniline
SMILESC#CC(C)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(OCC)cc1
InChIInChI=1S/C27H28FNO/c1-4-27(3,22-14-16-24(17-15-22)30-5-2)19-9-10-21-13-18-25(28)26(20-21)29-23-11-7-6-8-12-23/h1,6-8,11-18,20,29H,5,9-10,19H2,2-3H3
InChIKeyXGQXAIBTURMRIB-UHFFFAOYSA-N
MW401.53 g/mol
LogP6.88
Rot. Bonds9

About 5-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-phenylaniline

5-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-phenylaniline (PubChem CID 14279559) has the molecular formula C27H28FNO and a molecular weight of 401.53 g/mol. Its IUPAC name is 5-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-phenylaniline.

Molecular Properties

Compound Name5-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-phenylaniline
PubChem CID14279559
Molecular FormulaC27H28FNO
Molecular Weight401.53 g/mol
Exact Mass401.22
IUPAC Name5-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-phenylaniline
SMILESC#CC(C)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(OCC)cc1
InChIInChI=1S/C27H28FNO/c1-4-27(3,22-14-16-24(17-15-22)30-5-2)19-9-10-21-13-18-25(28)26(20-21)29-23-11-7-6-8-12-23/h1,6-8,11-18,20,29H,5,9-10,19H2,2-3H3
InChIKeyXGQXAIBTURMRIB-UHFFFAOYSA-N
XLogP6.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-phenylaniline?
The IUPAC name of 5-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-phenylaniline (CID 14279559) is 5-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-phenylaniline.
What is the SMILES notation for 5-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-phenylaniline?
The canonical SMILES for 5-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-phenylaniline is C#CC(C)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(OCC)cc1.
What is the InChIKey of 5-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-phenylaniline?
The InChIKey is XGQXAIBTURMRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO/c1-4-27(3,22-14-16-24(17-15-22)30-5-2)19-9-10-21-13-18-25(28)26(20-21)29-23-11-7-6-8-12-23/h1,6-8,11-18,20,29H,5,9-10,19H2,2-3H3.
What are the key properties of 5-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-phenylaniline?
5-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-phenylaniline has a molecular weight of 401.53 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-phenylaniline is sourced from PubChem (CID 14279559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).