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

C20H19ClO3 — CID 19558866

IUPAC(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)C2CC2)cc1COc1ccccc1Cl
InChIInChI=1S/C20H19ClO3/c1-23-19-11-7-14(6-10-18(22)15-8-9-15)12-16(19)13-24-20-5-3-2-4-17(20)21/h2-7,10-12,15H,8-9,13H2,1H3/b10-6+
InChIKeyKGQASRYMHHUWMO-UXBLZVDNSA-N
MW342.82 g/mol
LogP4.92
Rot. Bonds7

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

(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one (PubChem CID 19558866) has the molecular formula C20H19ClO3 and a molecular weight of 342.82 g/mol. Its IUPAC name is (E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one
PubChem CID19558866
Molecular FormulaC20H19ClO3
Molecular Weight342.82 g/mol
Exact Mass342.10
IUPAC Name(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)C2CC2)cc1COc1ccccc1Cl
InChIInChI=1S/C20H19ClO3/c1-23-19-11-7-14(6-10-18(22)15-8-9-15)12-16(19)13-24-20-5-3-2-4-17(20)21/h2-7,10-12,15H,8-9,13H2,1H3/b10-6+
InChIKeyKGQASRYMHHUWMO-UXBLZVDNSA-N
XLogP4.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 54.92
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-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one
CID 19558919
(E)-1-cyclopropyl-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 747974
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one
CID 19558920
(E)-1-cyclopropyl-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19558784
(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560628
(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559045
(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
(E)-3-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566883
3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 3919613
(E)-3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566749

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one (CID 19558866) is (E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one is COc1ccc(/C=C/C(=O)C2CC2)cc1COc1ccccc1Cl.
What is the InChIKey of (E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one?
The InChIKey is KGQASRYMHHUWMO-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H19ClO3/c1-23-19-11-7-14(6-10-18(22)15-8-9-15)12-16(19)13-24-20-5-3-2-4-17(20)21/h2-7,10-12,15H,8-9,13H2,1H3/b10-6+.
What are the key properties of (E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one?
(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one has a molecular weight of 342.82 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one is sourced from PubChem (CID 19558866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).