methyl 5-(2-chlorophenyl)-3-methoxypent-2-enoate

C13H15ClO3 — CID 54022305

IUPACmethyl 5-(2-chlorophenyl)-3-methoxypent-2-enoate
SMILESCOC(=O)C=C(CCc1ccccc1Cl)OC
InChIInChI=1S/C13H15ClO3/c1-16-11(9-13(15)17-2)8-7-10-5-3-4-6-12(10)14/h3-6,9H,7-8H2,1-2H3
InChIKeyKZTYYFMDJCAODB-UHFFFAOYSA-N
MW254.71 g/mol
LogP2.98
Rot. Bonds5

About methyl 5-(2-chlorophenyl)-3-methoxypent-2-enoate

methyl 5-(2-chlorophenyl)-3-methoxypent-2-enoate (PubChem CID 54022305) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is methyl 5-(2-chlorophenyl)-3-methoxypent-2-enoate.

Molecular Properties

Compound Namemethyl 5-(2-chlorophenyl)-3-methoxypent-2-enoate
PubChem CID54022305
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Namemethyl 5-(2-chlorophenyl)-3-methoxypent-2-enoate
SMILESCOC(=O)C=C(CCc1ccccc1Cl)OC
InChIInChI=1S/C13H15ClO3/c1-16-11(9-13(15)17-2)8-7-10-5-3-4-6-12(10)14/h3-6,9H,7-8H2,1-2H3
InChIKeyKZTYYFMDJCAODB-UHFFFAOYSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-6-(2-chlorophenyl)-2-hydroxy-4-oxohex-2-enoate
CID 59054684
1-(2-chlorophenyl)-4-methylpentan-3-one
CID 43370393
3-(2-chlorophenyl)-N-(2-methoxyphenyl)propanamide
CID 17178984
3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide
CID 17179387
3-(2-chlorophenyl)-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 82725506
(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methoxy-2-methylpropanamide
CID 95767278
methyl N-[2-(2-chlorophenyl)ethyl]-N-methylcarbamate
CID 144705758
sodium 4-(2-chlorophenyl)-2-oxobutanoate
CID 168859425
4-(2-chlorophenyl)-N-(4-methoxybutyl)butanamide
CID 110610239
methyl 6-[3-(2-chlorophenyl)propanoylamino]hexanoate
CID 43404503
methyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 17245052
1-(2-chlorophenyl)-4,4-dimethylhexan-3-one
CID 91135576

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-chlorophenyl)-3-methoxypent-2-enoate?
The IUPAC name of methyl 5-(2-chlorophenyl)-3-methoxypent-2-enoate (CID 54022305) is methyl 5-(2-chlorophenyl)-3-methoxypent-2-enoate.
What is the SMILES notation for methyl 5-(2-chlorophenyl)-3-methoxypent-2-enoate?
The canonical SMILES for methyl 5-(2-chlorophenyl)-3-methoxypent-2-enoate is COC(=O)C=C(CCc1ccccc1Cl)OC.
What is the InChIKey of methyl 5-(2-chlorophenyl)-3-methoxypent-2-enoate?
The InChIKey is KZTYYFMDJCAODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-16-11(9-13(15)17-2)8-7-10-5-3-4-6-12(10)14/h3-6,9H,7-8H2,1-2H3.
What are the key properties of methyl 5-(2-chlorophenyl)-3-methoxypent-2-enoate?
methyl 5-(2-chlorophenyl)-3-methoxypent-2-enoate has a molecular weight of 254.71 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-chlorophenyl)-3-methoxypent-2-enoate is sourced from PubChem (CID 54022305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).