3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one

C17H18O3S — CID 4775209

IUPAC3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCOCc1cc(C=CC(=O)c2ccc(C)s2)ccc1OC
InChIInChI=1S/C17H18O3S/c1-12-4-9-17(21-12)15(18)7-5-13-6-8-16(20-3)14(10-13)11-19-2/h4-10H,11H2,1-3H3
InChIKeyNWNILFTVNIAFSA-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.11
Rot. Bonds6

About 3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one

3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 4775209) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID4775209
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCOCc1cc(C=CC(=O)c2ccc(C)s2)ccc1OC
InChIInChI=1S/C17H18O3S/c1-12-4-9-17(21-12)15(18)7-5-13-6-8-16(20-3)14(10-13)11-19-2/h4-10H,11H2,1-3H3
InChIKeyNWNILFTVNIAFSA-UHFFFAOYSA-N
XLogP4.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.11
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-(3,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 9213036
(E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555042
(E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555081
(E)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555109
(E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555107
(E)-3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570966
(E)-1-(4-chlorophenyl)-3-[4-methoxy-3-(methoxymethyl)phenyl]prop-2-en-1-one
CID 19552934
(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 19555382
(E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 19555288
(E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555061
(E)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555143
(E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19561340

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of 3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 4775209) is 3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one is COCc1cc(C=CC(=O)c2ccc(C)s2)ccc1OC.
What is the InChIKey of 3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is NWNILFTVNIAFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-12-4-9-17(21-12)15(18)7-5-13-6-8-16(20-3)14(10-13)11-19-2/h4-10H,11H2,1-3H3.
What are the key properties of 3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 302.40 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 4775209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).