ethyl (2E,4E)-6-(5-chloro-2-methoxyphenyl)-3-methyl-6-oxohexa-2,4-dienoate

C16H17ClO4 — CID 10335470

IUPACethyl (2E,4E)-6-(5-chloro-2-methoxyphenyl)-3-methyl-6-oxohexa-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/C(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C16H17ClO4/c1-4-21-16(19)9-11(2)5-7-14(18)13-10-12(17)6-8-15(13)20-3/h5-10H,4H2,1-3H3/b7-5+,11-9+
InChIKeyXZJYDNDJEVIFJA-JEGFTUTRSA-N
MW308.76 g/mol
LogP3.60
Rot. Bonds6

About ethyl (2E,4E)-6-(5-chloro-2-methoxyphenyl)-3-methyl-6-oxohexa-2,4-dienoate

ethyl (2E,4E)-6-(5-chloro-2-methoxyphenyl)-3-methyl-6-oxohexa-2,4-dienoate (PubChem CID 10335470) has the molecular formula C16H17ClO4 and a molecular weight of 308.76 g/mol. Its IUPAC name is ethyl (2E,4E)-6-(5-chloro-2-methoxyphenyl)-3-methyl-6-oxohexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-6-(5-chloro-2-methoxyphenyl)-3-methyl-6-oxohexa-2,4-dienoate
PubChem CID10335470
Molecular FormulaC16H17ClO4
Molecular Weight308.76 g/mol
Exact Mass308.08
IUPAC Nameethyl (2E,4E)-6-(5-chloro-2-methoxyphenyl)-3-methyl-6-oxohexa-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/C(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C16H17ClO4/c1-4-21-16(19)9-11(2)5-7-14(18)13-10-12(17)6-8-15(13)20-3/h5-10H,4H2,1-3H3/b7-5+,11-9+
InChIKeyXZJYDNDJEVIFJA-JEGFTUTRSA-N
XLogP3.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
ethyl 3-(2,5-dichlorophenoxy)but-2-enoate
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5-chloro-2-methoxybenzoate
CID 6933314
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
ethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate
CID 14383551
1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 62789919
ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54306850
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate
CID 6507142
4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid
CID 77055045
1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one
CID 104544879
ethyl (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 162309612
ethyl 2-[4-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenoxy]acetate
CID 154145410

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-6-(5-chloro-2-methoxyphenyl)-3-methyl-6-oxohexa-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-6-(5-chloro-2-methoxyphenyl)-3-methyl-6-oxohexa-2,4-dienoate (CID 10335470) is ethyl (2E,4E)-6-(5-chloro-2-methoxyphenyl)-3-methyl-6-oxohexa-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-6-(5-chloro-2-methoxyphenyl)-3-methyl-6-oxohexa-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-6-(5-chloro-2-methoxyphenyl)-3-methyl-6-oxohexa-2,4-dienoate is CCOC(=O)/C=C(C)/C=C/C(=O)c1cc(Cl)ccc1OC.
What is the InChIKey of ethyl (2E,4E)-6-(5-chloro-2-methoxyphenyl)-3-methyl-6-oxohexa-2,4-dienoate?
The InChIKey is XZJYDNDJEVIFJA-JEGFTUTRSA-N. The full InChI is InChI=1S/C16H17ClO4/c1-4-21-16(19)9-11(2)5-7-14(18)13-10-12(17)6-8-15(13)20-3/h5-10H,4H2,1-3H3/b7-5+,11-9+.
What are the key properties of ethyl (2E,4E)-6-(5-chloro-2-methoxyphenyl)-3-methyl-6-oxohexa-2,4-dienoate?
ethyl (2E,4E)-6-(5-chloro-2-methoxyphenyl)-3-methyl-6-oxohexa-2,4-dienoate has a molecular weight of 308.76 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-6-(5-chloro-2-methoxyphenyl)-3-methyl-6-oxohexa-2,4-dienoate is sourced from PubChem (CID 10335470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).