[1-(2-ethoxy-2-oxoethyl)naphthalen-2-yl] 4-butylbenzoate

C25H26O4 — CID 90015664

IUPAC[1-(2-ethoxy-2-oxoethyl)naphthalen-2-yl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2ccc3ccccc3c2CC(=O)OCC)cc1
InChIInChI=1S/C25H26O4/c1-3-5-8-18-11-13-20(14-12-18)25(27)29-23-16-15-19-9-6-7-10-21(19)22(23)17-24(26)28-4-2/h6-7,9-16H,3-5,8,17H2,1-2H3
InChIKeyQOXXMEBBPFNZDJ-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.51
Rot. Bonds8

About [1-(2-ethoxy-2-oxoethyl)naphthalen-2-yl] 4-butylbenzoate

[1-(2-ethoxy-2-oxoethyl)naphthalen-2-yl] 4-butylbenzoate (PubChem CID 90015664) has the molecular formula C25H26O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is [1-(2-ethoxy-2-oxoethyl)naphthalen-2-yl] 4-butylbenzoate.

Molecular Properties

Compound Name[1-(2-ethoxy-2-oxoethyl)naphthalen-2-yl] 4-butylbenzoate
PubChem CID90015664
Molecular FormulaC25H26O4
Molecular Weight390.48 g/mol
Exact Mass390.18
IUPAC Name[1-(2-ethoxy-2-oxoethyl)naphthalen-2-yl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2ccc3ccccc3c2CC(=O)OCC)cc1
InChIInChI=1S/C25H26O4/c1-3-5-8-18-11-13-20(14-12-18)25(27)29-23-16-15-19-9-6-7-10-21(19)22(23)17-24(26)28-4-2/h6-7,9-16H,3-5,8,17H2,1-2H3
InChIKeyQOXXMEBBPFNZDJ-UHFFFAOYSA-N
XLogP5.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-ethoxy-2-oxoethyl)-4,6-dimethylphenyl] 4-butylbenzoate
CID 140733854
naphthalen-2-yl 4-butylbenzoate
CID 532284
(2-ethoxy-2-oxoethyl) 4-butylbenzoate
CID 174942004
bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate
CID 70631476
9-(2-ethoxy-2-oxoethyl)anthracene-2-carboxylic acid
CID 174485595
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
ethyl 4-octylbenzoate
CID 19591720
(2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate
CID 54220318
(2-acetylphenyl) 4-heptylbenzoate
CID 11724708
amino 4-butylbenzoate
CID 68976158
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411
[4-(aminomethyl)phenyl] 4-butylbenzoate
CID 170875302

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethoxy-2-oxoethyl)naphthalen-2-yl] 4-butylbenzoate?
The IUPAC name of [1-(2-ethoxy-2-oxoethyl)naphthalen-2-yl] 4-butylbenzoate (CID 90015664) is [1-(2-ethoxy-2-oxoethyl)naphthalen-2-yl] 4-butylbenzoate.
What is the SMILES notation for [1-(2-ethoxy-2-oxoethyl)naphthalen-2-yl] 4-butylbenzoate?
The canonical SMILES for [1-(2-ethoxy-2-oxoethyl)naphthalen-2-yl] 4-butylbenzoate is CCCCc1ccc(C(=O)Oc2ccc3ccccc3c2CC(=O)OCC)cc1.
What is the InChIKey of [1-(2-ethoxy-2-oxoethyl)naphthalen-2-yl] 4-butylbenzoate?
The InChIKey is QOXXMEBBPFNZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4/c1-3-5-8-18-11-13-20(14-12-18)25(27)29-23-16-15-19-9-6-7-10-21(19)22(23)17-24(26)28-4-2/h6-7,9-16H,3-5,8,17H2,1-2H3.
What are the key properties of [1-(2-ethoxy-2-oxoethyl)naphthalen-2-yl] 4-butylbenzoate?
[1-(2-ethoxy-2-oxoethyl)naphthalen-2-yl] 4-butylbenzoate has a molecular weight of 390.48 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethoxy-2-oxoethyl)naphthalen-2-yl] 4-butylbenzoate is sourced from PubChem (CID 90015664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).