3-(5-ethyl-2-pentan-2-yloxyphenyl)-1-[2,3,5-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one

C37H56O5 — CID 70017105

IUPAC3-(5-ethyl-2-pentan-2-yloxyphenyl)-1-[2,3,5-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one
SMILESCCCC(C)Oc1cc(OC(C)CCC)c(OC(C)CCC)c(C(=O)C=Cc2cc(CC)ccc2OC(C)CCC)c1
InChIInChI=1S/C37H56O5/c1-10-15-26(6)39-32-24-33(37(42-29(9)18-13-4)36(25-32)41-28(8)17-12-3)34(38)21-20-31-23-30(14-5)19-22-35(31)40-27(7)16-11-2/h19-29H,10-18H2,1-9H3
InChIKeyKCHRBGKGXDYTKN-UHFFFAOYSA-N
MW580.85 g/mol
LogP10.41
Rot. Bonds20

About 3-(5-ethyl-2-pentan-2-yloxyphenyl)-1-[2,3,5-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one

3-(5-ethyl-2-pentan-2-yloxyphenyl)-1-[2,3,5-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one (PubChem CID 70017105) has the molecular formula C37H56O5 and a molecular weight of 580.85 g/mol. Its IUPAC name is 3-(5-ethyl-2-pentan-2-yloxyphenyl)-1-[2,3,5-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-ethyl-2-pentan-2-yloxyphenyl)-1-[2,3,5-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one
PubChem CID70017105
Molecular FormulaC37H56O5
Molecular Weight580.85 g/mol
Exact Mass580.41
IUPAC Name3-(5-ethyl-2-pentan-2-yloxyphenyl)-1-[2,3,5-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one
SMILESCCCC(C)Oc1cc(OC(C)CCC)c(OC(C)CCC)c(C(=O)C=Cc2cc(CC)ccc2OC(C)CCC)c1
InChIInChI=1S/C37H56O5/c1-10-15-26(6)39-32-24-33(37(42-29(9)18-13-4)36(25-32)41-28(8)17-12-3)34(38)21-20-31-23-30(14-5)19-22-35(31)40-27(7)16-11-2/h19-29H,10-18H2,1-9H3
InChIKeyKCHRBGKGXDYTKN-UHFFFAOYSA-N
XLogP10.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.85
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-di(hexan-2-yloxy)phenyl]-1-(2-hexan-2-yloxyphenyl)prop-2-en-1-one
CID 57251654
(E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 70018099
1-[2,3-bis(2-methylpropoxy)phenyl]-3-[5-ethyl-2-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 70019323
(E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2,3,6-tris(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 70016346
(E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one
CID 70017444
3-(2-butoxy-5-ethylphenyl)-1-(2,3,6-tributoxyphenyl)prop-2-en-1-one
CID 70017680
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-(5-ethyl-2-hexoxyphenyl)-1-(2,3,6-trihexoxyphenyl)prop-2-en-1-one
CID 70017559
(E)-3-(3-methoxy-2-pentan-2-yloxyphenyl)prop-2-enoic acid
CID 107890412
(E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid
CID 43267855
2-[4-[(2R)-pentan-2-yl]oxyphenyl]acetic acid
CID 124632287

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-2-pentan-2-yloxyphenyl)-1-[2,3,5-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(5-ethyl-2-pentan-2-yloxyphenyl)-1-[2,3,5-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one (CID 70017105) is 3-(5-ethyl-2-pentan-2-yloxyphenyl)-1-[2,3,5-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(5-ethyl-2-pentan-2-yloxyphenyl)-1-[2,3,5-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(5-ethyl-2-pentan-2-yloxyphenyl)-1-[2,3,5-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one is CCCC(C)Oc1cc(OC(C)CCC)c(OC(C)CCC)c(C(=O)C=Cc2cc(CC)ccc2OC(C)CCC)c1.
What is the InChIKey of 3-(5-ethyl-2-pentan-2-yloxyphenyl)-1-[2,3,5-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one?
The InChIKey is KCHRBGKGXDYTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O5/c1-10-15-26(6)39-32-24-33(37(42-29(9)18-13-4)36(25-32)41-28(8)17-12-3)34(38)21-20-31-23-30(14-5)19-22-35(31)40-27(7)16-11-2/h19-29H,10-18H2,1-9H3.
What are the key properties of 3-(5-ethyl-2-pentan-2-yloxyphenyl)-1-[2,3,5-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one?
3-(5-ethyl-2-pentan-2-yloxyphenyl)-1-[2,3,5-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one has a molecular weight of 580.85 g/mol, XLogP of 10.41, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-2-pentan-2-yloxyphenyl)-1-[2,3,5-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 70017105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).