ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate

C15H18ClNO3 — CID 76872175

IUPACethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)C=Cc1cccc(Cl)c1
InChIInChI=1S/C15H18ClNO3/c1-2-20-15(19)7-4-10-17-14(18)9-8-12-5-3-6-13(16)11-12/h3,5-6,8-9,11H,2,4,7,10H2,1H3,(H,17,18)
InChIKeyQKSXQAUZJNGPDM-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.81
Rot. Bonds7

About ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate

ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate (PubChem CID 76872175) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate
PubChem CID76872175
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Nameethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)C=Cc1cccc(Cl)c1
InChIInChI=1S/C15H18ClNO3/c1-2-20-15(19)7-4-10-17-14(18)9-8-12-5-3-6-13(16)11-12/h3,5-6,8-9,11H,2,4,7,10H2,1H3,(H,17,18)
InChIKeyQKSXQAUZJNGPDM-UHFFFAOYSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide
CID 6167041
4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid
CID 74868291
ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 47437704
3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 3586028
ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542
ethyl 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoate
CID 60703386
N-(3-ethoxypropyl)-3-(3-methylphenyl)prop-2-enamide
CID 102603478
4-[3-(3-ethoxyphenyl)prop-2-enoylamino]butanoic acid
CID 131846324
2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]ethoxy]acetic acid
CID 79457995
6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 43238449
ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate
CID 96561918

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate?
The IUPAC name of ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate (CID 76872175) is ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate.
What is the SMILES notation for ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate?
The canonical SMILES for ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate is CCOC(=O)CCCNC(=O)C=Cc1cccc(Cl)c1.
What is the InChIKey of ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate?
The InChIKey is QKSXQAUZJNGPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-2-20-15(19)7-4-10-17-14(18)9-8-12-5-3-6-13(16)11-12/h3,5-6,8-9,11H,2,4,7,10H2,1H3,(H,17,18).
What are the key properties of ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate?
ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate has a molecular weight of 295.77 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate is sourced from PubChem (CID 76872175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).