ethyl (E)-3-[5-(2-chloroacetyl)-2,4-dimethoxyphenyl]prop-2-enoate

C15H17ClO5 — CID 12007663

IUPACethyl (E)-3-[5-(2-chloroacetyl)-2,4-dimethoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C(=O)CCl)c(OC)cc1OC
InChIInChI=1S/C15H17ClO5/c1-4-21-15(18)6-5-10-7-11(12(17)9-16)14(20-3)8-13(10)19-2/h5-8H,4,9H2,1-3H3/b6-5+
InChIKeyNAHUORKSPKJORJ-AATRIKPKSA-N
MW312.75 g/mol
LogP2.70
Rot. Bonds7

About ethyl (E)-3-[5-(2-chloroacetyl)-2,4-dimethoxyphenyl]prop-2-enoate

ethyl (E)-3-[5-(2-chloroacetyl)-2,4-dimethoxyphenyl]prop-2-enoate (PubChem CID 12007663) has the molecular formula C15H17ClO5 and a molecular weight of 312.75 g/mol. Its IUPAC name is ethyl (E)-3-[5-(2-chloroacetyl)-2,4-dimethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-(2-chloroacetyl)-2,4-dimethoxyphenyl]prop-2-enoate
PubChem CID12007663
Molecular FormulaC15H17ClO5
Molecular Weight312.75 g/mol
Exact Mass312.08
IUPAC Nameethyl (E)-3-[5-(2-chloroacetyl)-2,4-dimethoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C(=O)CCl)c(OC)cc1OC
InChIInChI=1S/C15H17ClO5/c1-4-21-15(18)6-5-10-7-11(12(17)9-16)14(20-3)8-13(10)19-2/h5-8H,4,9H2,1-3H3/b6-5+
InChIKeyNAHUORKSPKJORJ-AATRIKPKSA-N
XLogP2.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093
2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 82048758
ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 59760132
2-chloro-1-(5-chloro-2,4-dimethoxyphenyl)ethanone
CID 82050544
ethyl (E)-3-(2-fluoro-3-methoxyphenyl)prop-2-enoate
CID 119086600
ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate
CID 169481283
4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
CID 169480785
ethyl (E)-3-(2-ethyl-3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 58566362
ethyl 2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methoxyphenyl]prop-2-enoate
CID 142665420
4-(2-chloroacetyl)-2-methoxy-5-methylbenzaldehyde
CID 171022321

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-(2-chloroacetyl)-2,4-dimethoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-(2-chloroacetyl)-2,4-dimethoxyphenyl]prop-2-enoate (CID 12007663) is ethyl (E)-3-[5-(2-chloroacetyl)-2,4-dimethoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-(2-chloroacetyl)-2,4-dimethoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-(2-chloroacetyl)-2,4-dimethoxyphenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(C(=O)CCl)c(OC)cc1OC.
What is the InChIKey of ethyl (E)-3-[5-(2-chloroacetyl)-2,4-dimethoxyphenyl]prop-2-enoate?
The InChIKey is NAHUORKSPKJORJ-AATRIKPKSA-N. The full InChI is InChI=1S/C15H17ClO5/c1-4-21-15(18)6-5-10-7-11(12(17)9-16)14(20-3)8-13(10)19-2/h5-8H,4,9H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-3-[5-(2-chloroacetyl)-2,4-dimethoxyphenyl]prop-2-enoate?
ethyl (E)-3-[5-(2-chloroacetyl)-2,4-dimethoxyphenyl]prop-2-enoate has a molecular weight of 312.75 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-(2-chloroacetyl)-2,4-dimethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 12007663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).