(E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one

C24H23ClO3S — CID 19555081

IUPAC(E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(C)s2)cc1COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C24H23ClO3S/c1-15-11-20(12-16(2)24(15)25)28-14-19-13-18(7-9-22(19)27-4)6-8-21(26)23-10-5-17(3)29-23/h5-13H,14H2,1-4H3/b8-6+
InChIKeyZRBGXBBHRAIVOU-SOFGYWHQSA-N
MW426.97 g/mol
LogP6.81
Rot. Bonds7

About (E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one

(E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 19555081) has the molecular formula C24H23ClO3S and a molecular weight of 426.97 g/mol. Its IUPAC name is (E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID19555081
Molecular FormulaC24H23ClO3S
Molecular Weight426.97 g/mol
Exact Mass426.11
IUPAC Name(E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(C)s2)cc1COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C24H23ClO3S/c1-15-11-20(12-16(2)24(15)25)28-14-19-13-18(7-9-22(19)27-4)6-8-21(26)23-10-5-17(3)29-23/h5-13H,14H2,1-4H3/b8-6+
InChIKeyZRBGXBBHRAIVOU-SOFGYWHQSA-N
XLogP6.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.97
LogP ≤ 56.81
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-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 19555288
(E)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555109
3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 4775209
(E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555107
(E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19562953
(E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555042
(E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19555255
(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-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 9213036
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561072
(E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 19557160
(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 19556895

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 19555081) is (E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(C)s2)cc1COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of (E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is ZRBGXBBHRAIVOU-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H23ClO3S/c1-15-11-20(12-16(2)24(15)25)28-14-19-13-18(7-9-22(19)27-4)6-8-21(26)23-10-5-17(3)29-23/h5-13H,14H2,1-4H3/b8-6+.
What are the key properties of (E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
(E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 426.97 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19555081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).