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

C27H38O4 — CID 22162436

IUPAC1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-propoxypropanoate
SMILESCCCCCCCOc1ccc(-c2ccc(C(C)OC(=O)C(C)OCCC)cc2)cc1
InChIInChI=1S/C27H38O4/c1-5-7-8-9-10-20-30-26-17-15-25(16-18-26)24-13-11-23(12-14-24)21(3)31-27(28)22(4)29-19-6-2/h11-18,21-22H,5-10,19-20H2,1-4H3
InChIKeyVGSGCJCVHMGIFP-UHFFFAOYSA-N
MW426.60 g/mol
LogP7.12
Rot. Bonds14

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

1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-propoxypropanoate (PubChem CID 22162436) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is 1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-propoxypropanoate.

Molecular Properties

Compound Name1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-propoxypropanoate
PubChem CID22162436
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Name1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-propoxypropanoate
SMILESCCCCCCCOc1ccc(-c2ccc(C(C)OC(=O)C(C)OCCC)cc2)cc1
InChIInChI=1S/C27H38O4/c1-5-7-8-9-10-20-30-26-17-15-25(16-18-26)24-13-11-23(12-14-24)21(3)31-27(28)22(4)29-19-6-2/h11-18,21-22H,5-10,19-20H2,1-4H3
InChIKeyVGSGCJCVHMGIFP-UHFFFAOYSA-N
XLogP7.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 57.12
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-methoxypropanoate
CID 22162520
1-[4-(4-heptylphenyl)phenyl]ethyl 2-hexoxypropanoate
CID 22162498
1-[4-(4-hexylphenyl)phenyl]ethyl 2-octoxypropanoate
CID 22162439
1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate
CID 139693790
1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate
CID 139693507
1-[4-(4-octoxyphenyl)phenyl]ethyl hexanoate
CID 14323892
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-decoxyethyl)-4-(4-propoxyphenyl)benzene
CID 139693864
1-(1-nonoxyethyl)-4-(4-propoxyphenyl)benzene
CID 139693595

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-propoxypropanoate?
The IUPAC name of 1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-propoxypropanoate (CID 22162436) is 1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-propoxypropanoate.
What is the SMILES notation for 1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-propoxypropanoate?
The canonical SMILES for 1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-propoxypropanoate is CCCCCCCOc1ccc(-c2ccc(C(C)OC(=O)C(C)OCCC)cc2)cc1.
What is the InChIKey of 1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-propoxypropanoate?
The InChIKey is VGSGCJCVHMGIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O4/c1-5-7-8-9-10-20-30-26-17-15-25(16-18-26)24-13-11-23(12-14-24)21(3)31-27(28)22(4)29-19-6-2/h11-18,21-22H,5-10,19-20H2,1-4H3.
What are the key properties of 1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-propoxypropanoate?
1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-propoxypropanoate has a molecular weight of 426.60 g/mol, XLogP of 7.12, 14 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-propoxypropanoate is sourced from PubChem (CID 22162436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).