[2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate

C31H44O4 — CID 3104651

IUPAC[2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)COC(=O)c2ccc(CCCCCCC)cc2)cc1
InChIInChI=1S/C31H44O4/c1-3-5-7-9-10-12-14-24-34-29-22-20-27(21-23-29)30(32)25-35-31(33)28-18-16-26(17-19-28)15-13-11-8-6-4-2/h16-23H,3-15,24-25H2,1-2H3
InChIKeyDLLXGDVWYBAWKK-UHFFFAOYSA-N
MW480.69 g/mol
LogP8.37
Rot. Bonds19

About [2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate

[2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate (PubChem CID 3104651) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is [2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate.

Molecular Properties

Compound Name[2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate
PubChem CID3104651
Molecular FormulaC31H44O4
Molecular Weight480.69 g/mol
Exact Mass480.32
IUPAC Name[2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)COC(=O)c2ccc(CCCCCCC)cc2)cc1
InChIInChI=1S/C31H44O4/c1-3-5-7-9-10-12-14-24-34-29-22-20-27(21-23-29)30(32)25-35-31(33)28-18-16-26(17-19-28)15-13-11-8-6-4-2/h16-23H,3-15,24-25H2,1-2H3
InChIKeyDLLXGDVWYBAWKK-UHFFFAOYSA-N
XLogP8.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 58.37
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

[2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate
CID 5126571
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
[2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate
CID 166212804
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804
2-methoxyethyl 4-decoxybenzoate
CID 54021370
ethyl 4-decoxybenzoate
CID 3706251
heptyl 4-butylbenzoate
CID 530533
ethyl 4-octoxybenzoate
CID 18955745

Frequently Asked Questions

What is the IUPAC name of [2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate?
The IUPAC name of [2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate (CID 3104651) is [2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate.
What is the SMILES notation for [2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate?
The canonical SMILES for [2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate is CCCCCCCCCOc1ccc(C(=O)COC(=O)c2ccc(CCCCCCC)cc2)cc1.
What is the InChIKey of [2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate?
The InChIKey is DLLXGDVWYBAWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O4/c1-3-5-7-9-10-12-14-24-34-29-22-20-27(21-23-29)30(32)25-35-31(33)28-18-16-26(17-19-28)15-13-11-8-6-4-2/h16-23H,3-15,24-25H2,1-2H3.
What are the key properties of [2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate?
[2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate has a molecular weight of 480.69 g/mol, XLogP of 8.37, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate is sourced from PubChem (CID 3104651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).