1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-methoxypropanoate

C25H34O4 — CID 22162520

IUPAC1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-methoxypropanoate
SMILESCCCCCCCOc1ccc(-c2ccc(C(C)OC(=O)C(C)OC)cc2)cc1
InChIInChI=1S/C25H34O4/c1-5-6-7-8-9-18-28-24-16-14-23(15-17-24)22-12-10-21(11-13-22)19(2)29-25(26)20(3)27-4/h10-17,19-20H,5-9,18H2,1-4H3
InChIKeyAOWUPXACGKTBFP-UHFFFAOYSA-N
MW398.54 g/mol
LogP6.34
Rot. Bonds12

About 1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-methoxypropanoate

1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-methoxypropanoate (PubChem CID 22162520) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is 1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-methoxypropanoate.

Molecular Properties

Compound Name1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-methoxypropanoate
PubChem CID22162520
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-methoxypropanoate
SMILESCCCCCCCOc1ccc(-c2ccc(C(C)OC(=O)C(C)OC)cc2)cc1
InChIInChI=1S/C25H34O4/c1-5-6-7-8-9-18-28-24-16-14-23(15-17-24)22-12-10-21(11-13-22)19(2)29-25(26)20(3)27-4/h10-17,19-20H,5-9,18H2,1-4H3
InChIKeyAOWUPXACGKTBFP-UHFFFAOYSA-N
XLogP6.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-propoxypropanoate
CID 22162436
1-[4-(4-octoxyphenyl)phenyl]ethyl hexanoate
CID 14323892
1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate
CID 139693507
1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate
CID 139693790
1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate
CID 139693483
1-(4-dodecoxyphenyl)ethyl carbamate
CID 67909765
1-[4-(4-butoxyphenyl)phenyl]ethyl tridecanoate
CID 139693676
1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate
CID 139694035
1-(1-pentoxyethyl)-4-(4-tridecoxyphenyl)benzene
CID 139693623
1-(1-decoxyethyl)-4-(4-hexoxyphenyl)benzene
CID 139693548
1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene
CID 139693575
1-nonoxy-4-[4-(1-nonoxyethyl)phenyl]benzene
CID 139693545

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-methoxypropanoate?
The IUPAC name of 1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-methoxypropanoate (CID 22162520) is 1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-methoxypropanoate.
What is the SMILES notation for 1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-methoxypropanoate?
The canonical SMILES for 1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-methoxypropanoate is CCCCCCCOc1ccc(-c2ccc(C(C)OC(=O)C(C)OC)cc2)cc1.
What is the InChIKey of 1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-methoxypropanoate?
The InChIKey is AOWUPXACGKTBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4/c1-5-6-7-8-9-18-28-24-16-14-23(15-17-24)22-12-10-21(11-13-22)19(2)29-25(26)20(3)27-4/h10-17,19-20H,5-9,18H2,1-4H3.
What are the key properties of 1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-methoxypropanoate?
1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-methoxypropanoate has a molecular weight of 398.54 g/mol, XLogP of 6.34, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-methoxypropanoate is sourced from PubChem (CID 22162520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).