[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate

C19H17ClO4 — CID 8506078

IUPAC[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCOc1ccc(C(=O)COC(=O)/C=C/c2ccccc2C)cc1Cl
InChIInChI=1S/C19H17ClO4/c1-13-5-3-4-6-14(13)8-10-19(22)24-12-17(21)15-7-9-18(23-2)16(20)11-15/h3-11H,12H2,1-2H3/b10-8+
InChIKeyOMMCRYIIIKATBB-CSKARUKUSA-N
MW344.79 g/mol
LogP4.10
Rot. Bonds6

About [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate (PubChem CID 8506078) has the molecular formula C19H17ClO4 and a molecular weight of 344.79 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
PubChem CID8506078
Molecular FormulaC19H17ClO4
Molecular Weight344.79 g/mol
Exact Mass344.08
IUPAC Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCOc1ccc(C(=O)COC(=O)/C=C/c2ccccc2C)cc1Cl
InChIInChI=1S/C19H17ClO4/c1-13-5-3-4-6-14(13)8-10-19(22)24-12-17(21)15-7-9-18(23-2)16(20)11-15/h3-11H,12H2,1-2H3/b10-8+
InChIKeyOMMCRYIIIKATBB-CSKARUKUSA-N
XLogP4.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 54.10
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

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665483
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7628193
phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541811
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8607124
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8002802
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7626940
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849579
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2444614
[2-(4-fluorophenyl)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4878019
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736484
[2-(3-chlorophenyl)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 4990555
4-O-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7488857

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate (CID 8506078) is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate is COc1ccc(C(=O)COC(=O)/C=C/c2ccccc2C)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The InChIKey is OMMCRYIIIKATBB-CSKARUKUSA-N. The full InChI is InChI=1S/C19H17ClO4/c1-13-5-3-4-6-14(13)8-10-19(22)24-12-17(21)15-7-9-18(23-2)16(20)11-15/h3-11H,12H2,1-2H3/b10-8+.
What are the key properties of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 344.79 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8506078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).