(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methylphenyl)prop-2-en-1-one

C20H22O4 — CID 52644018

IUPAC(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methylphenyl)prop-2-en-1-one
SMILESCOCCOc1ccc(C(=O)/C=C/c2cccc(C)c2)cc1OC
InChIInChI=1S/C20H22O4/c1-15-5-4-6-16(13-15)7-9-18(21)17-8-10-19(20(14-17)23-3)24-12-11-22-2/h4-10,13-14H,11-12H2,1-3H3/b9-7+
InChIKeyQEJOCAJBYFWSRF-VQHVLOKHSA-N
MW326.39 g/mol
LogP3.92
Rot. Bonds8

About (E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methylphenyl)prop-2-en-1-one

(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methylphenyl)prop-2-en-1-one (PubChem CID 52644018) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is (E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methylphenyl)prop-2-en-1-one
PubChem CID52644018
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methylphenyl)prop-2-en-1-one
SMILESCOCCOc1ccc(C(=O)/C=C/c2cccc(C)c2)cc1OC
InChIInChI=1S/C20H22O4/c1-15-5-4-6-16(13-15)7-9-18(21)17-8-10-19(20(14-17)23-3)24-12-11-22-2/h4-10,13-14H,11-12H2,1-3H3/b9-7+
InChIKeyQEJOCAJBYFWSRF-VQHVLOKHSA-N
XLogP3.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(3-fluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891129
(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 55768978
3-(3,4-difluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891151
(E)-1-(3-methoxy-4-methylsulfanylphenyl)-3-(3-methylphenyl)prop-2-en-1-one
CID 52803441
(E)-3-(2-bromophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 52644024
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
(E)-3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570966
2-[4-[3-(3-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 4988069
(E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681029
(E)-3-[3-(2-methoxyethoxy)phenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 52683145
1-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]ethanone
CID 78767186
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methylphenyl)prop-2-en-1-one (CID 52644018) is (E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methylphenyl)prop-2-en-1-one is COCCOc1ccc(C(=O)/C=C/c2cccc(C)c2)cc1OC.
What is the InChIKey of (E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methylphenyl)prop-2-en-1-one?
The InChIKey is QEJOCAJBYFWSRF-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H22O4/c1-15-5-4-6-16(13-15)7-9-18(21)17-8-10-19(20(14-17)23-3)24-12-11-22-2/h4-10,13-14H,11-12H2,1-3H3/b9-7+.
What are the key properties of (E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methylphenyl)prop-2-en-1-one?
(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methylphenyl)prop-2-en-1-one has a molecular weight of 326.39 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 52644018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).