1-(2,5-dipentoxyphenyl)-3-(5-ethyl-2-pentoxyphenyl)propan-1-one

C32H48O4 — CID 70017990

IUPAC1-(2,5-dipentoxyphenyl)-3-(5-ethyl-2-pentoxyphenyl)propan-1-one
SMILESCCCCCOc1ccc(OCCCCC)c(C(=O)CCc2cc(CC)ccc2OCCCCC)c1
InChIInChI=1S/C32H48O4/c1-5-9-12-21-34-28-17-20-32(36-23-14-11-7-3)29(25-28)30(33)18-16-27-24-26(8-4)15-19-31(27)35-22-13-10-6-2/h15,17,19-20,24-25H,5-14,16,18,21-23H2,1-4H3
InChIKeyAAEREXOZCADFLK-UHFFFAOYSA-N
MW496.73 g/mol
LogP8.77
Rot. Bonds20

About 1-(2,5-dipentoxyphenyl)-3-(5-ethyl-2-pentoxyphenyl)propan-1-one

1-(2,5-dipentoxyphenyl)-3-(5-ethyl-2-pentoxyphenyl)propan-1-one (PubChem CID 70017990) has the molecular formula C32H48O4 and a molecular weight of 496.73 g/mol. Its IUPAC name is 1-(2,5-dipentoxyphenyl)-3-(5-ethyl-2-pentoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(2,5-dipentoxyphenyl)-3-(5-ethyl-2-pentoxyphenyl)propan-1-one
PubChem CID70017990
Molecular FormulaC32H48O4
Molecular Weight496.73 g/mol
Exact Mass496.36
IUPAC Name1-(2,5-dipentoxyphenyl)-3-(5-ethyl-2-pentoxyphenyl)propan-1-one
SMILESCCCCCOc1ccc(OCCCCC)c(C(=O)CCc2cc(CC)ccc2OCCCCC)c1
InChIInChI=1S/C32H48O4/c1-5-9-12-21-34-28-17-20-32(36-23-14-11-7-3)29(25-28)30(33)18-16-27-24-26(8-4)15-19-31(27)35-22-13-10-6-2/h15,17,19-20,24-25H,5-14,16,18,21-23H2,1-4H3
InChIKeyAAEREXOZCADFLK-UHFFFAOYSA-N
XLogP8.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 58.77
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

3-(2,5-dipentoxyphenyl)-1-(2,3,5-tripentoxyphenyl)propan-1-one
CID 70019226
2,5-didodecoxybenzoic acid
CID 168826367
2-butoxy-4-ethylbenzoic acid
CID 174580616
4-O-[8-[2-(6-hydroxyhexoxycarbonyl)-4-octoxyphenoxy]octyl] 1-O-propyl butanedioate
CID 58019660
1-(3,5-dimethoxyphenyl)-3-(5-ethyl-2-methoxyphenyl)propan-1-one
CID 70019238
2-butoxy-5-methoxybenzoic acid
CID 43213162
4-decoxy-2-hexoxybenzoic acid
CID 141156533
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518
1-(2-decoxy-5-phenylmethoxyphenyl)ethanone
CID 86036913
2-buta-1,3-dien-2-yl-1,4-dioctoxybenzene
CID 102447513
4-(2,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315249
1-(4-butoxy-3-ethylphenyl)ethanone
CID 90741782

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dipentoxyphenyl)-3-(5-ethyl-2-pentoxyphenyl)propan-1-one?
The IUPAC name of 1-(2,5-dipentoxyphenyl)-3-(5-ethyl-2-pentoxyphenyl)propan-1-one (CID 70017990) is 1-(2,5-dipentoxyphenyl)-3-(5-ethyl-2-pentoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(2,5-dipentoxyphenyl)-3-(5-ethyl-2-pentoxyphenyl)propan-1-one?
The canonical SMILES for 1-(2,5-dipentoxyphenyl)-3-(5-ethyl-2-pentoxyphenyl)propan-1-one is CCCCCOc1ccc(OCCCCC)c(C(=O)CCc2cc(CC)ccc2OCCCCC)c1.
What is the InChIKey of 1-(2,5-dipentoxyphenyl)-3-(5-ethyl-2-pentoxyphenyl)propan-1-one?
The InChIKey is AAEREXOZCADFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O4/c1-5-9-12-21-34-28-17-20-32(36-23-14-11-7-3)29(25-28)30(33)18-16-27-24-26(8-4)15-19-31(27)35-22-13-10-6-2/h15,17,19-20,24-25H,5-14,16,18,21-23H2,1-4H3.
What are the key properties of 1-(2,5-dipentoxyphenyl)-3-(5-ethyl-2-pentoxyphenyl)propan-1-one?
1-(2,5-dipentoxyphenyl)-3-(5-ethyl-2-pentoxyphenyl)propan-1-one has a molecular weight of 496.73 g/mol, XLogP of 8.77, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dipentoxyphenyl)-3-(5-ethyl-2-pentoxyphenyl)propan-1-one is sourced from PubChem (CID 70017990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).