(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one

C21H21ClO3 — CID 19558919

IUPAC(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)C2CC2)cc1COc1ccc(Cl)cc1C
InChIInChI=1S/C21H21ClO3/c1-14-11-18(22)7-10-20(14)25-13-17-12-15(4-9-21(17)24-2)3-8-19(23)16-5-6-16/h3-4,7-12,16H,5-6,13H2,1-2H3/b8-3+
InChIKeyFTITVHMHBNVNML-FPYGCLRLSA-N
MW356.85 g/mol
LogP5.23
Rot. Bonds7

About (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one

(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one (PubChem CID 19558919) has the molecular formula C21H21ClO3 and a molecular weight of 356.85 g/mol. Its IUPAC name is (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one
PubChem CID19558919
Molecular FormulaC21H21ClO3
Molecular Weight356.85 g/mol
Exact Mass356.12
IUPAC Name(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)C2CC2)cc1COc1ccc(Cl)cc1C
InChIInChI=1S/C21H21ClO3/c1-14-11-18(22)7-10-20(14)25-13-17-12-15(4-9-21(17)24-2)3-8-19(23)16-5-6-16/h3-4,7-12,16H,5-6,13H2,1-2H3/b8-3+
InChIKeyFTITVHMHBNVNML-FPYGCLRLSA-N
XLogP5.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.85
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one
CID 19558866
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one
CID 19558920
(E)-1-cyclopropyl-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 747974
(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19567027
(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 19555382
(E)-1-cyclopropyl-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19558784
(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559330
(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540953
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561136
3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 5110556
(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566951
(Z)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
CID 170877280

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one (CID 19558919) is (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one is COc1ccc(/C=C/C(=O)C2CC2)cc1COc1ccc(Cl)cc1C.
What is the InChIKey of (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one?
The InChIKey is FTITVHMHBNVNML-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H21ClO3/c1-14-11-18(22)7-10-20(14)25-13-17-12-15(4-9-21(17)24-2)3-8-19(23)16-5-6-16/h3-4,7-12,16H,5-6,13H2,1-2H3/b8-3+.
What are the key properties of (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one?
(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one has a molecular weight of 356.85 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one is sourced from PubChem (CID 19558919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).