1-ethoxy-4-[6-[3-(4-methoxyphenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene

C28H30O3 — CID 88645587

IUPAC1-ethoxy-4-[6-[3-(4-methoxyphenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
SMILESC#CC(C)(CCCc1cccc(Oc2ccc(OC)cc2)c1)c1ccc(OCC)cc1
InChIInChI=1S/C28H30O3/c1-5-28(3,23-12-14-25(15-13-23)30-6-2)20-8-10-22-9-7-11-27(21-22)31-26-18-16-24(29-4)17-19-26/h1,7,9,11-19,21H,6,8,10,20H2,2-4H3
InChIKeyTZNXXWOEZSESSA-UHFFFAOYSA-N
MW414.55 g/mol
LogP6.80
Rot. Bonds10

About 1-ethoxy-4-[6-[3-(4-methoxyphenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene

1-ethoxy-4-[6-[3-(4-methoxyphenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene (PubChem CID 88645587) has the molecular formula C28H30O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-ethoxy-4-[6-[3-(4-methoxyphenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene.

Molecular Properties

Compound Name1-ethoxy-4-[6-[3-(4-methoxyphenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
PubChem CID88645587
Molecular FormulaC28H30O3
Molecular Weight414.55 g/mol
Exact Mass414.22
IUPAC Name1-ethoxy-4-[6-[3-(4-methoxyphenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
SMILESC#CC(C)(CCCc1cccc(Oc2ccc(OC)cc2)c1)c1ccc(OCC)cc1
InChIInChI=1S/C28H30O3/c1-5-28(3,23-12-14-25(15-13-23)30-6-2)20-8-10-22-9-7-11-27(21-22)31-26-18-16-24(29-4)17-19-26/h1,7,9,11-19,21H,6,8,10,20H2,2-4H3
InChIKeyTZNXXWOEZSESSA-UHFFFAOYSA-N
XLogP6.80
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene
CID 88645976
1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
CID 88645740
1-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene
CID 88645366
1-chloro-4-[5-[3-(4-methoxyphenoxy)phenyl]-2-methylpentan-2-yl]benzene
CID 21269875
1-[3-methyl-6-(3-phenylsulfanylphenyl)hex-1-yn-3-yl]-4-prop-2-enoxybenzene
CID 88646505
2-[3-(4-ethoxyphenoxy)phenyl]ethanamine
CID 63941757
1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene
CID 14279526
1-methoxy-3-[2-[3-[4-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172870937
4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88646070
1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269835
[3-(4-ethoxyphenoxy)phenyl]methanamine
CID 58104515
3-(4-ethoxyphenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-ol
CID 68720967

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[6-[3-(4-methoxyphenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene?
The IUPAC name of 1-ethoxy-4-[6-[3-(4-methoxyphenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene (CID 88645587) is 1-ethoxy-4-[6-[3-(4-methoxyphenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene.
What is the SMILES notation for 1-ethoxy-4-[6-[3-(4-methoxyphenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene?
The canonical SMILES for 1-ethoxy-4-[6-[3-(4-methoxyphenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene is C#CC(C)(CCCc1cccc(Oc2ccc(OC)cc2)c1)c1ccc(OCC)cc1.
What is the InChIKey of 1-ethoxy-4-[6-[3-(4-methoxyphenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene?
The InChIKey is TZNXXWOEZSESSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O3/c1-5-28(3,23-12-14-25(15-13-23)30-6-2)20-8-10-22-9-7-11-27(21-22)31-26-18-16-24(29-4)17-19-26/h1,7,9,11-19,21H,6,8,10,20H2,2-4H3.
What are the key properties of 1-ethoxy-4-[6-[3-(4-methoxyphenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene?
1-ethoxy-4-[6-[3-(4-methoxyphenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene has a molecular weight of 414.55 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[6-[3-(4-methoxyphenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene is sourced from PubChem (CID 88645587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).