2-chloro-1-ethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-yn-3-yl]benzene

C27H26ClFO2 — CID 14279529

IUPAC2-chloro-1-ethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-yn-3-yl]benzene
SMILESC#CC(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OCC)c(Cl)c1
InChIInChI=1S/C27H26ClFO2/c1-4-27(3,21-14-16-25(30-5-2)23(28)19-21)17-9-10-20-13-15-24(29)26(18-20)31-22-11-7-6-8-12-22/h1,6-8,11-16,18-19H,5,9-10,17H2,2-3H3
InChIKeyLNUGXDOYEXKKHO-UHFFFAOYSA-N
MW436.95 g/mol
LogP7.58
Rot. Bonds9

About 2-chloro-1-ethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-yn-3-yl]benzene

2-chloro-1-ethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-yn-3-yl]benzene (PubChem CID 14279529) has the molecular formula C27H26ClFO2 and a molecular weight of 436.95 g/mol. Its IUPAC name is 2-chloro-1-ethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-yn-3-yl]benzene.

Molecular Properties

Compound Name2-chloro-1-ethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-yn-3-yl]benzene
PubChem CID14279529
Molecular FormulaC27H26ClFO2
Molecular Weight436.95 g/mol
Exact Mass436.16
IUPAC Name2-chloro-1-ethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-yn-3-yl]benzene
SMILESC#CC(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OCC)c(Cl)c1
InChIInChI=1S/C27H26ClFO2/c1-4-27(3,21-14-16-25(30-5-2)23(28)19-21)17-9-10-20-13-15-24(29)26(18-20)31-22-11-7-6-8-12-22/h1,6-8,11-16,18-19H,5,9-10,17H2,2-3H3
InChIKeyLNUGXDOYEXKKHO-UHFFFAOYSA-N
XLogP7.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.95
LogP ≤ 57.58
H-Bond Donors ≤ 50
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 2-chloro-1-ethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-yn-3-yl]benzene?
The IUPAC name of 2-chloro-1-ethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-yn-3-yl]benzene (CID 14279529) is 2-chloro-1-ethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-yn-3-yl]benzene.
What is the SMILES notation for 2-chloro-1-ethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-yn-3-yl]benzene?
The canonical SMILES for 2-chloro-1-ethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-yn-3-yl]benzene is C#CC(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OCC)c(Cl)c1.
What is the InChIKey of 2-chloro-1-ethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-yn-3-yl]benzene?
The InChIKey is LNUGXDOYEXKKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFO2/c1-4-27(3,21-14-16-25(30-5-2)23(28)19-21)17-9-10-20-13-15-24(29)26(18-20)31-22-11-7-6-8-12-22/h1,6-8,11-16,18-19H,5,9-10,17H2,2-3H3.
What are the key properties of 2-chloro-1-ethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-yn-3-yl]benzene?
2-chloro-1-ethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-yn-3-yl]benzene has a molecular weight of 436.95 g/mol, XLogP of 7.58, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-yn-3-yl]benzene is sourced from PubChem (CID 14279529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).