(E)-3-(2,3-dibutoxy-5-ethylphenyl)-1-(2,3-dibutoxyphenyl)prop-2-en-1-one

C33H48O5 — CID 70290995

IUPAC(E)-3-(2,3-dibutoxy-5-ethylphenyl)-1-(2,3-dibutoxyphenyl)prop-2-en-1-one
SMILESCCCCOc1cc(CC)cc(/C=C/C(=O)c2cccc(OCCCC)c2OCCCC)c1OCCCC
InChIInChI=1S/C33H48O5/c1-6-11-20-35-30-17-15-16-28(33(30)38-23-14-9-4)29(34)19-18-27-24-26(10-5)25-31(36-21-12-7-2)32(27)37-22-13-8-3/h15-19,24-25H,6-14,20-23H2,1-5H3/b19-18+
InChIKeyRHQSEZZYFPISFH-VHEBQXMUSA-N
MW524.74 g/mol
LogP8.86
Rot. Bonds20

About (E)-3-(2,3-dibutoxy-5-ethylphenyl)-1-(2,3-dibutoxyphenyl)prop-2-en-1-one

(E)-3-(2,3-dibutoxy-5-ethylphenyl)-1-(2,3-dibutoxyphenyl)prop-2-en-1-one (PubChem CID 70290995) has the molecular formula C33H48O5 and a molecular weight of 524.74 g/mol. Its IUPAC name is (E)-3-(2,3-dibutoxy-5-ethylphenyl)-1-(2,3-dibutoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dibutoxy-5-ethylphenyl)-1-(2,3-dibutoxyphenyl)prop-2-en-1-one
PubChem CID70290995
Molecular FormulaC33H48O5
Molecular Weight524.74 g/mol
Exact Mass524.35
IUPAC Name(E)-3-(2,3-dibutoxy-5-ethylphenyl)-1-(2,3-dibutoxyphenyl)prop-2-en-1-one
SMILESCCCCOc1cc(CC)cc(/C=C/C(=O)c2cccc(OCCCC)c2OCCCC)c1OCCCC
InChIInChI=1S/C33H48O5/c1-6-11-20-35-30-17-15-16-28(33(30)38-23-14-9-4)29(34)19-18-27-24-26(10-5)25-31(36-21-12-7-2)32(27)37-22-13-8-3/h15-19,24-25H,6-14,20-23H2,1-5H3/b19-18+
InChIKeyRHQSEZZYFPISFH-VHEBQXMUSA-N
XLogP8.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.74
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
1-[2,3-bis(2-methylpropoxy)phenyl]-3-[5-ethyl-2-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 70019323
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-(2,3-dihexoxyphenyl)prop-2-enoic acid
CID 151218954
1-(2,3-dibutoxyphenyl)-2-phenylethanone
CID 70572932
3-(2,5-dibutoxyphenyl)-1-(2,3,5,6-tetrabutoxyphenyl)prop-2-en-1-one
CID 91579414
(E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 70018099
3-butoxy-2-methoxybenzoic acid
CID 82161610
2-[3-(4-hydroxyphenoxy)propoxy]-3-octadecoxybenzoic acid
CID 18951573
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
2-butoxy-4-ethylbenzoic acid
CID 174580616

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dibutoxy-5-ethylphenyl)-1-(2,3-dibutoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dibutoxy-5-ethylphenyl)-1-(2,3-dibutoxyphenyl)prop-2-en-1-one (CID 70290995) is (E)-3-(2,3-dibutoxy-5-ethylphenyl)-1-(2,3-dibutoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dibutoxy-5-ethylphenyl)-1-(2,3-dibutoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dibutoxy-5-ethylphenyl)-1-(2,3-dibutoxyphenyl)prop-2-en-1-one is CCCCOc1cc(CC)cc(/C=C/C(=O)c2cccc(OCCCC)c2OCCCC)c1OCCCC.
What is the InChIKey of (E)-3-(2,3-dibutoxy-5-ethylphenyl)-1-(2,3-dibutoxyphenyl)prop-2-en-1-one?
The InChIKey is RHQSEZZYFPISFH-VHEBQXMUSA-N. The full InChI is InChI=1S/C33H48O5/c1-6-11-20-35-30-17-15-16-28(33(30)38-23-14-9-4)29(34)19-18-27-24-26(10-5)25-31(36-21-12-7-2)32(27)37-22-13-8-3/h15-19,24-25H,6-14,20-23H2,1-5H3/b19-18+.
What are the key properties of (E)-3-(2,3-dibutoxy-5-ethylphenyl)-1-(2,3-dibutoxyphenyl)prop-2-en-1-one?
(E)-3-(2,3-dibutoxy-5-ethylphenyl)-1-(2,3-dibutoxyphenyl)prop-2-en-1-one has a molecular weight of 524.74 g/mol, XLogP of 8.86, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dibutoxy-5-ethylphenyl)-1-(2,3-dibutoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 70290995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).