3-[2,5-di(hexan-3-yloxy)phenyl]-1-[2,3,6-tri(hexan-3-yloxy)phenyl]prop-2-en-1-one

C45H72O6 — CID 70289791

IUPAC3-[2,5-di(hexan-3-yloxy)phenyl]-1-[2,3,6-tri(hexan-3-yloxy)phenyl]prop-2-en-1-one
SMILESCCCC(CC)Oc1ccc(OC(CC)CCC)c(C=CC(=O)c2c(OC(CC)CCC)ccc(OC(CC)CCC)c2OC(CC)CCC)c1
InChIInChI=1S/C45H72O6/c1-11-21-34(16-6)47-39-27-29-41(48-35(17-7)22-12-2)33(32-39)26-28-40(46)44-42(49-36(18-8)23-13-3)30-31-43(50-37(19-9)24-14-4)45(44)51-38(20-10)25-15-5/h26-32,34-38H,11-25H2,1-10H3
InChIKeyKHPSNJSMEDNGEW-UHFFFAOYSA-N
MW709.07 g/mol
LogP13.37
Rot. Bonds28

About 3-[2,5-di(hexan-3-yloxy)phenyl]-1-[2,3,6-tri(hexan-3-yloxy)phenyl]prop-2-en-1-one

3-[2,5-di(hexan-3-yloxy)phenyl]-1-[2,3,6-tri(hexan-3-yloxy)phenyl]prop-2-en-1-one (PubChem CID 70289791) has the molecular formula C45H72O6 and a molecular weight of 709.07 g/mol. Its IUPAC name is 3-[2,5-di(hexan-3-yloxy)phenyl]-1-[2,3,6-tri(hexan-3-yloxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[2,5-di(hexan-3-yloxy)phenyl]-1-[2,3,6-tri(hexan-3-yloxy)phenyl]prop-2-en-1-one
PubChem CID70289791
Molecular FormulaC45H72O6
Molecular Weight709.07 g/mol
Exact Mass708.53
IUPAC Name3-[2,5-di(hexan-3-yloxy)phenyl]-1-[2,3,6-tri(hexan-3-yloxy)phenyl]prop-2-en-1-one
SMILESCCCC(CC)Oc1ccc(OC(CC)CCC)c(C=CC(=O)c2c(OC(CC)CCC)ccc(OC(CC)CCC)c2OC(CC)CCC)c1
InChIInChI=1S/C45H72O6/c1-11-21-34(16-6)47-39-27-29-41(48-35(17-7)22-12-2)33(32-39)26-28-40(46)44-42(49-36(18-8)23-13-3)30-31-43(50-37(19-9)24-14-4)45(44)51-38(20-10)25-15-5/h26-32,34-38H,11-25H2,1-10H3
InChIKeyKHPSNJSMEDNGEW-UHFFFAOYSA-N
XLogP13.37
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.07
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2,5-di(hexan-3-yloxy)phenyl]-1-[2,3,6-tri(hexan-3-yloxy)phenyl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-3-[2,5-di(propan-2-yloxy)phenyl]-1-[2,3,6-tri(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 70017849
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
3-(2,5-dibutoxyphenyl)-1-(2,3,5,6-tetrabutoxyphenyl)prop-2-en-1-one
CID 91579414
3-[2,5-di(hexan-2-yloxy)phenyl]-1-(2-hexan-2-yloxyphenyl)prop-2-en-1-one
CID 57251654
3-(5-ethyl-2-pentan-2-yloxyphenyl)-1-[2,3,5-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one
CID 70017105
3-(2-butoxy-5-ethylphenyl)-1-(2,3,6-tributoxyphenyl)prop-2-en-1-one
CID 70017680
(E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid
CID 43267855
(E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid
CID 67842943
(E)-3-(2-pentan-3-yloxyphenyl)prop-2-enoic acid
CID 69342004
2-[2-[(E)-2-carboxyethenyl]-5-methoxyphenoxy]pentanoic acid
CID 83038950
(E)-3-(2,5-diethoxy-3-methoxyphenyl)-1-(2,3,6-triethoxyphenyl)prop-2-en-1-one
CID 70017134
3-(2,5-diethoxy-3-methoxyphenyl)-1-(2,3,6-triethoxyphenyl)prop-2-en-1-one
CID 70017136

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-di(hexan-3-yloxy)phenyl]-1-[2,3,6-tri(hexan-3-yloxy)phenyl]prop-2-en-1-one?
The IUPAC name of 3-[2,5-di(hexan-3-yloxy)phenyl]-1-[2,3,6-tri(hexan-3-yloxy)phenyl]prop-2-en-1-one (CID 70289791) is 3-[2,5-di(hexan-3-yloxy)phenyl]-1-[2,3,6-tri(hexan-3-yloxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-[2,5-di(hexan-3-yloxy)phenyl]-1-[2,3,6-tri(hexan-3-yloxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-[2,5-di(hexan-3-yloxy)phenyl]-1-[2,3,6-tri(hexan-3-yloxy)phenyl]prop-2-en-1-one is CCCC(CC)Oc1ccc(OC(CC)CCC)c(C=CC(=O)c2c(OC(CC)CCC)ccc(OC(CC)CCC)c2OC(CC)CCC)c1.
What is the InChIKey of 3-[2,5-di(hexan-3-yloxy)phenyl]-1-[2,3,6-tri(hexan-3-yloxy)phenyl]prop-2-en-1-one?
The InChIKey is KHPSNJSMEDNGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H72O6/c1-11-21-34(16-6)47-39-27-29-41(48-35(17-7)22-12-2)33(32-39)26-28-40(46)44-42(49-36(18-8)23-13-3)30-31-43(50-37(19-9)24-14-4)45(44)51-38(20-10)25-15-5/h26-32,34-38H,11-25H2,1-10H3.
What are the key properties of 3-[2,5-di(hexan-3-yloxy)phenyl]-1-[2,3,6-tri(hexan-3-yloxy)phenyl]prop-2-en-1-one?
3-[2,5-di(hexan-3-yloxy)phenyl]-1-[2,3,6-tri(hexan-3-yloxy)phenyl]prop-2-en-1-one has a molecular weight of 709.07 g/mol, XLogP of 13.37, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-di(hexan-3-yloxy)phenyl]-1-[2,3,6-tri(hexan-3-yloxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 70289791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).