ethyl 4-[4-(3-chloropropanoylamino)phenyl]but-3-enoate

C15H18ClNO3 — CID 170797033

IUPACethyl 4-[4-(3-chloropropanoylamino)phenyl]but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(NC(=O)CCCl)cc1
InChIInChI=1S/C15H18ClNO3/c1-2-20-15(19)5-3-4-12-6-8-13(9-7-12)17-14(18)10-11-16/h3-4,6-9H,2,5,10-11H2,1H3,(H,17,18)
InChIKeyQOMZOQZLFYZKNP-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.22
Rot. Bonds7

About ethyl 4-[4-(3-chloropropanoylamino)phenyl]but-3-enoate

ethyl 4-[4-(3-chloropropanoylamino)phenyl]but-3-enoate (PubChem CID 170797033) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is ethyl 4-[4-(3-chloropropanoylamino)phenyl]but-3-enoate.

Molecular Properties

Compound Nameethyl 4-[4-(3-chloropropanoylamino)phenyl]but-3-enoate
PubChem CID170797033
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Nameethyl 4-[4-(3-chloropropanoylamino)phenyl]but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(NC(=O)CCCl)cc1
InChIInChI=1S/C15H18ClNO3/c1-2-20-15(19)5-3-4-12-6-8-13(9-7-12)17-14(18)10-11-16/h3-4,6-9H,2,5,10-11H2,1H3,(H,17,18)
InChIKeyQOMZOQZLFYZKNP-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-acetamidophenyl)but-3-enoate
CID 170796600
N-[4-(4-aminobut-1-enyl)phenyl]-3-chloropropanamide
CID 170487803
3-chloro-N-[4-(3-sulfanylprop-1-enyl)phenyl]propanamide
CID 169456060
N-[4-(3-bromoprop-1-enyl)phenyl]-3-chloropropanamide
CID 169476328
N-[4-(4-bromobut-1-enyl)phenyl]-3-chloropropanamide
CID 170498333
ethyl 4-(4-anilinophenyl)but-3-enoate
CID 170797083
ethyl 4-(4-sulfanylphenyl)but-3-enoate
CID 170795544
(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid
CID 170796667
ethyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711023
3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid
CID 170796668
ethyl 4-[4-(2-aminoethyl)phenyl]but-3-enoate
CID 170796162
N-[4-(4-chlorobut-1-enyl)phenyl]-3-oxobutanamide
CID 170500064

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-chloropropanoylamino)phenyl]but-3-enoate?
The IUPAC name of ethyl 4-[4-(3-chloropropanoylamino)phenyl]but-3-enoate (CID 170797033) is ethyl 4-[4-(3-chloropropanoylamino)phenyl]but-3-enoate.
What is the SMILES notation for ethyl 4-[4-(3-chloropropanoylamino)phenyl]but-3-enoate?
The canonical SMILES for ethyl 4-[4-(3-chloropropanoylamino)phenyl]but-3-enoate is CCOC(=O)CC=Cc1ccc(NC(=O)CCCl)cc1.
What is the InChIKey of ethyl 4-[4-(3-chloropropanoylamino)phenyl]but-3-enoate?
The InChIKey is QOMZOQZLFYZKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-2-20-15(19)5-3-4-12-6-8-13(9-7-12)17-14(18)10-11-16/h3-4,6-9H,2,5,10-11H2,1H3,(H,17,18).
What are the key properties of ethyl 4-[4-(3-chloropropanoylamino)phenyl]but-3-enoate?
ethyl 4-[4-(3-chloropropanoylamino)phenyl]but-3-enoate has a molecular weight of 295.77 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-chloropropanoylamino)phenyl]but-3-enoate is sourced from PubChem (CID 170797033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).