[3-ethoxy-5-[2-ethyl-4-[2-(4-heptylphenyl)ethynyl]phenyl]phenoxy]methoxymethanol

C33H40O4 — CID 145275873

IUPAC[3-ethoxy-5-[2-ethyl-4-[2-(4-heptylphenyl)ethynyl]phenyl]phenoxy]methoxymethanol
SMILESCCCCCCCc1ccc(C#Cc2ccc(-c3cc(OCC)cc(OCOCO)c3)c(CC)c2)cc1
InChIInChI=1S/C33H40O4/c1-4-7-8-9-10-11-26-12-14-27(15-13-26)16-17-28-18-19-33(29(5-2)20-28)30-21-31(36-6-3)23-32(22-30)37-25-35-24-34/h12-15,18-23,34H,4-11,24-25H2,1-3H3
InChIKeyOPPCRSCNWBZAGV-UHFFFAOYSA-N
MW500.68 g/mol
LogP7.53
Rot. Bonds14

About [3-ethoxy-5-[2-ethyl-4-[2-(4-heptylphenyl)ethynyl]phenyl]phenoxy]methoxymethanol

[3-ethoxy-5-[2-ethyl-4-[2-(4-heptylphenyl)ethynyl]phenyl]phenoxy]methoxymethanol (PubChem CID 145275873) has the molecular formula C33H40O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is [3-ethoxy-5-[2-ethyl-4-[2-(4-heptylphenyl)ethynyl]phenyl]phenoxy]methoxymethanol.

Molecular Properties

Compound Name[3-ethoxy-5-[2-ethyl-4-[2-(4-heptylphenyl)ethynyl]phenyl]phenoxy]methoxymethanol
PubChem CID145275873
Molecular FormulaC33H40O4
Molecular Weight500.68 g/mol
Exact Mass500.29
IUPAC Name[3-ethoxy-5-[2-ethyl-4-[2-(4-heptylphenyl)ethynyl]phenyl]phenoxy]methoxymethanol
SMILESCCCCCCCc1ccc(C#Cc2ccc(-c3cc(OCC)cc(OCOCO)c3)c(CC)c2)cc1
InChIInChI=1S/C33H40O4/c1-4-7-8-9-10-11-26-12-14-27(15-13-26)16-17-28-18-19-33(29(5-2)20-28)30-21-31(36-6-3)23-32(22-30)37-25-35-24-34/h12-15,18-23,34H,4-11,24-25H2,1-3H3
InChIKeyOPPCRSCNWBZAGV-UHFFFAOYSA-N
XLogP7.53
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[4-[2-(4-heptylphenyl)ethynyl]phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 134245993
2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol
CID 163793056
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692
1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19424967
2-ethyl-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912598
1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552
2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912302
1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112225
2-hexoxy-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912559
2-heptoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912357
2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912485

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-5-[2-ethyl-4-[2-(4-heptylphenyl)ethynyl]phenyl]phenoxy]methoxymethanol?
The IUPAC name of [3-ethoxy-5-[2-ethyl-4-[2-(4-heptylphenyl)ethynyl]phenyl]phenoxy]methoxymethanol (CID 145275873) is [3-ethoxy-5-[2-ethyl-4-[2-(4-heptylphenyl)ethynyl]phenyl]phenoxy]methoxymethanol.
What is the SMILES notation for [3-ethoxy-5-[2-ethyl-4-[2-(4-heptylphenyl)ethynyl]phenyl]phenoxy]methoxymethanol?
The canonical SMILES for [3-ethoxy-5-[2-ethyl-4-[2-(4-heptylphenyl)ethynyl]phenyl]phenoxy]methoxymethanol is CCCCCCCc1ccc(C#Cc2ccc(-c3cc(OCC)cc(OCOCO)c3)c(CC)c2)cc1.
What is the InChIKey of [3-ethoxy-5-[2-ethyl-4-[2-(4-heptylphenyl)ethynyl]phenyl]phenoxy]methoxymethanol?
The InChIKey is OPPCRSCNWBZAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O4/c1-4-7-8-9-10-11-26-12-14-27(15-13-26)16-17-28-18-19-33(29(5-2)20-28)30-21-31(36-6-3)23-32(22-30)37-25-35-24-34/h12-15,18-23,34H,4-11,24-25H2,1-3H3.
What are the key properties of [3-ethoxy-5-[2-ethyl-4-[2-(4-heptylphenyl)ethynyl]phenyl]phenoxy]methoxymethanol?
[3-ethoxy-5-[2-ethyl-4-[2-(4-heptylphenyl)ethynyl]phenyl]phenoxy]methoxymethanol has a molecular weight of 500.68 g/mol, XLogP of 7.53, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-5-[2-ethyl-4-[2-(4-heptylphenyl)ethynyl]phenyl]phenoxy]methoxymethanol is sourced from PubChem (CID 145275873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).