1-[2,3-bis(2-methylpropoxy)phenyl]-3-[5-ethyl-2-(2-methylpropoxy)phenyl]prop-2-en-1-one

C29H40O4 — CID 70019323

IUPAC1-[2,3-bis(2-methylpropoxy)phenyl]-3-[5-ethyl-2-(2-methylpropoxy)phenyl]prop-2-en-1-one
SMILESCCc1ccc(OCC(C)C)c(C=CC(=O)c2cccc(OCC(C)C)c2OCC(C)C)c1
InChIInChI=1S/C29H40O4/c1-8-23-12-15-27(31-17-20(2)3)24(16-23)13-14-26(30)25-10-9-11-28(32-18-21(4)5)29(25)33-19-22(6)7/h9-16,20-22H,8,17-19H2,1-7H3
InChIKeyFDKMZJIDXXWEJM-UHFFFAOYSA-N
MW452.64 g/mol
LogP7.25
Rot. Bonds13

About 1-[2,3-bis(2-methylpropoxy)phenyl]-3-[5-ethyl-2-(2-methylpropoxy)phenyl]prop-2-en-1-one

1-[2,3-bis(2-methylpropoxy)phenyl]-3-[5-ethyl-2-(2-methylpropoxy)phenyl]prop-2-en-1-one (PubChem CID 70019323) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is 1-[2,3-bis(2-methylpropoxy)phenyl]-3-[5-ethyl-2-(2-methylpropoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2,3-bis(2-methylpropoxy)phenyl]-3-[5-ethyl-2-(2-methylpropoxy)phenyl]prop-2-en-1-one
PubChem CID70019323
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name1-[2,3-bis(2-methylpropoxy)phenyl]-3-[5-ethyl-2-(2-methylpropoxy)phenyl]prop-2-en-1-one
SMILESCCc1ccc(OCC(C)C)c(C=CC(=O)c2cccc(OCC(C)C)c2OCC(C)C)c1
InChIInChI=1S/C29H40O4/c1-8-23-12-15-27(31-17-20(2)3)24(16-23)13-14-26(30)25-10-9-11-28(32-18-21(4)5)29(25)33-19-22(6)7/h9-16,20-22H,8,17-19H2,1-7H3
InChIKeyFDKMZJIDXXWEJM-UHFFFAOYSA-N
XLogP7.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 57.25
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-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 70018099
(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
(E)-3-(2,3-dibutoxy-5-ethylphenyl)-1-(2,3-dibutoxyphenyl)prop-2-en-1-one
CID 70290995
3-(2-butoxy-5-ethylphenyl)-1-(2,3,6-tributoxyphenyl)prop-2-en-1-one
CID 70017680
3-(5-ethyl-2-hexoxyphenyl)-1-(2,3,6-trihexoxyphenyl)prop-2-en-1-one
CID 70017559
3-(5-ethyl-2-pentan-2-yloxyphenyl)-1-[2,3,5-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one
CID 70017105
2-methoxy-3-(2-methylpropoxy)benzoic acid
CID 82161609
(E)-3-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-en-1-one
CID 9448295
sulfanyl 2-(2-methylpropoxy)benzoate
CID 166873129
3-[2,5-di(hexan-2-yloxy)phenyl]-1-(2-hexan-2-yloxyphenyl)prop-2-en-1-one
CID 57251654
(E)-3-(4-ethylphenyl)-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 151856282

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(2-methylpropoxy)phenyl]-3-[5-ethyl-2-(2-methylpropoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[2,3-bis(2-methylpropoxy)phenyl]-3-[5-ethyl-2-(2-methylpropoxy)phenyl]prop-2-en-1-one (CID 70019323) is 1-[2,3-bis(2-methylpropoxy)phenyl]-3-[5-ethyl-2-(2-methylpropoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[2,3-bis(2-methylpropoxy)phenyl]-3-[5-ethyl-2-(2-methylpropoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[2,3-bis(2-methylpropoxy)phenyl]-3-[5-ethyl-2-(2-methylpropoxy)phenyl]prop-2-en-1-one is CCc1ccc(OCC(C)C)c(C=CC(=O)c2cccc(OCC(C)C)c2OCC(C)C)c1.
What is the InChIKey of 1-[2,3-bis(2-methylpropoxy)phenyl]-3-[5-ethyl-2-(2-methylpropoxy)phenyl]prop-2-en-1-one?
The InChIKey is FDKMZJIDXXWEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4/c1-8-23-12-15-27(31-17-20(2)3)24(16-23)13-14-26(30)25-10-9-11-28(32-18-21(4)5)29(25)33-19-22(6)7/h9-16,20-22H,8,17-19H2,1-7H3.
What are the key properties of 1-[2,3-bis(2-methylpropoxy)phenyl]-3-[5-ethyl-2-(2-methylpropoxy)phenyl]prop-2-en-1-one?
1-[2,3-bis(2-methylpropoxy)phenyl]-3-[5-ethyl-2-(2-methylpropoxy)phenyl]prop-2-en-1-one has a molecular weight of 452.64 g/mol, XLogP of 7.25, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(2-methylpropoxy)phenyl]-3-[5-ethyl-2-(2-methylpropoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 70019323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).