methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate

C18H14Cl2O4 — CID 76877685

IUPACmethyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(=O)C=Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H14Cl2O4/c1-23-18(22)11-24-14-6-4-13(5-7-14)17(21)9-3-12-2-8-15(19)16(20)10-12/h2-10H,11H2,1H3
InChIKeyPYGPNOJUOYYZDR-UHFFFAOYSA-N
MW365.21 g/mol
LogP4.44
Rot. Bonds6

About methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate

methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate (PubChem CID 76877685) has the molecular formula C18H14Cl2O4 and a molecular weight of 365.21 g/mol. Its IUPAC name is methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate
PubChem CID76877685
Molecular FormulaC18H14Cl2O4
Molecular Weight365.21 g/mol
Exact Mass364.03
IUPAC Namemethyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(=O)C=Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H14Cl2O4/c1-23-18(22)11-24-14-6-4-13(5-7-14)17(21)9-3-12-2-8-15(19)16(20)10-12/h2-10H,11H2,1H3
InChIKeyPYGPNOJUOYYZDR-UHFFFAOYSA-N
XLogP4.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 54.44
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

methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372
2-O-[[2-[4-[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetyl]oxymethyl] 1-O-methyl oxalate
CID 134581538
methyl 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]acetate
CID 60601094
(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092
methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate
CID 51097580
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 52771907
2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 7973385
(E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 12051019
methyl 2-[4-[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate
CID 60603886
(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569071
ethyl 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 11727535
methyl 2-[4-[3-(2,4-dimethylphenyl)prop-2-enoyl]phenoxy]acetate
CID 76877741

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate (CID 76877685) is methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate is COC(=O)COc1ccc(C(=O)C=Cc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate?
The InChIKey is PYGPNOJUOYYZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2O4/c1-23-18(22)11-24-14-6-4-13(5-7-14)17(21)9-3-12-2-8-15(19)16(20)10-12/h2-10H,11H2,1H3.
What are the key properties of methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate?
methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate has a molecular weight of 365.21 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate is sourced from PubChem (CID 76877685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).