3-[2,5-di(hexan-2-yloxy)phenyl]-1-(2-hexan-2-yloxyphenyl)prop-2-en-1-one

C33H48O4 — CID 57251654

IUPAC3-[2,5-di(hexan-2-yloxy)phenyl]-1-(2-hexan-2-yloxyphenyl)prop-2-en-1-one
SMILESCCCCC(C)Oc1ccc(OC(C)CCCC)c(C=CC(=O)c2ccccc2OC(C)CCCC)c1
InChIInChI=1S/C33H48O4/c1-7-10-15-25(4)35-29-21-23-32(36-26(5)16-11-8-2)28(24-29)20-22-31(34)30-18-13-14-19-33(30)37-27(6)17-12-9-3/h13-14,18-27H,7-12,15-17H2,1-6H3
InChIKeyQGLOUCDEUBJCGV-UHFFFAOYSA-N
MW508.74 g/mol
LogP9.46
Rot. Bonds18

About 3-[2,5-di(hexan-2-yloxy)phenyl]-1-(2-hexan-2-yloxyphenyl)prop-2-en-1-one

3-[2,5-di(hexan-2-yloxy)phenyl]-1-(2-hexan-2-yloxyphenyl)prop-2-en-1-one (PubChem CID 57251654) has the molecular formula C33H48O4 and a molecular weight of 508.74 g/mol. Its IUPAC name is 3-[2,5-di(hexan-2-yloxy)phenyl]-1-(2-hexan-2-yloxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[2,5-di(hexan-2-yloxy)phenyl]-1-(2-hexan-2-yloxyphenyl)prop-2-en-1-one
PubChem CID57251654
Molecular FormulaC33H48O4
Molecular Weight508.74 g/mol
Exact Mass508.36
IUPAC Name3-[2,5-di(hexan-2-yloxy)phenyl]-1-(2-hexan-2-yloxyphenyl)prop-2-en-1-one
SMILESCCCCC(C)Oc1ccc(OC(C)CCCC)c(C=CC(=O)c2ccccc2OC(C)CCCC)c1
InChIInChI=1S/C33H48O4/c1-7-10-15-25(4)35-29-21-23-32(36-26(5)16-11-8-2)28(24-29)20-22-31(34)30-18-13-14-19-33(30)37-27(6)17-12-9-3/h13-14,18-27H,7-12,15-17H2,1-6H3
InChIKeyQGLOUCDEUBJCGV-UHFFFAOYSA-N
XLogP9.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one
CID 70017444
3-(5-ethyl-2-pentan-2-yloxyphenyl)-1-[2,3,5-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one
CID 70017105
2-[(2R)-octan-2-yl]oxybenzoic acid
CID 29003628
2-octan-2-yloxybenzoyl chloride
CID 76502840
2-[(2S)-octan-2-yl]oxybenzoyl chloride
CID 57274426
3-[2,5-di(hexan-3-yloxy)phenyl]-1-[2,3,6-tri(hexan-3-yloxy)phenyl]prop-2-en-1-one
CID 70289791
3-[3-methoxy-2,5-di(pentan-2-yloxy)phenyl]-1-[2,3,6-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one
CID 70018943
1-(2-heptan-2-yloxyphenyl)prop-2-yn-1-one
CID 89332847
(E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 70018099
(E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid
CID 43267855
2-[(2S)-octan-2-yl]oxybenzaldehyde
CID 36690507
bis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate
CID 175055883

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-di(hexan-2-yloxy)phenyl]-1-(2-hexan-2-yloxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-[2,5-di(hexan-2-yloxy)phenyl]-1-(2-hexan-2-yloxyphenyl)prop-2-en-1-one (CID 57251654) is 3-[2,5-di(hexan-2-yloxy)phenyl]-1-(2-hexan-2-yloxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[2,5-di(hexan-2-yloxy)phenyl]-1-(2-hexan-2-yloxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[2,5-di(hexan-2-yloxy)phenyl]-1-(2-hexan-2-yloxyphenyl)prop-2-en-1-one is CCCCC(C)Oc1ccc(OC(C)CCCC)c(C=CC(=O)c2ccccc2OC(C)CCCC)c1.
What is the InChIKey of 3-[2,5-di(hexan-2-yloxy)phenyl]-1-(2-hexan-2-yloxyphenyl)prop-2-en-1-one?
The InChIKey is QGLOUCDEUBJCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O4/c1-7-10-15-25(4)35-29-21-23-32(36-26(5)16-11-8-2)28(24-29)20-22-31(34)30-18-13-14-19-33(30)37-27(6)17-12-9-3/h13-14,18-27H,7-12,15-17H2,1-6H3.
What are the key properties of 3-[2,5-di(hexan-2-yloxy)phenyl]-1-(2-hexan-2-yloxyphenyl)prop-2-en-1-one?
3-[2,5-di(hexan-2-yloxy)phenyl]-1-(2-hexan-2-yloxyphenyl)prop-2-en-1-one has a molecular weight of 508.74 g/mol, XLogP of 9.46, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-di(hexan-2-yloxy)phenyl]-1-(2-hexan-2-yloxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 57251654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).