propan-2-yl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate

C15H18ClNO3 — CID 47123996

IUPACpropan-2-yl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO3/c1-11(2)20-15(19)9-10-17-14(18)8-5-12-3-6-13(16)7-4-12/h3-8,11H,9-10H2,1-2H3,(H,17,18)/b8-5+
InChIKeyAIMOXRBLIGBHOM-VMPITWQZSA-N
MW295.77 g/mol
LogP2.81
Rot. Bonds6

About propan-2-yl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate

propan-2-yl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate (PubChem CID 47123996) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is propan-2-yl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
PubChem CID47123996
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Namepropan-2-yl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO3/c1-11(2)20-15(19)9-10-17-14(18)8-5-12-3-6-13(16)7-4-12/h3-8,11H,9-10H2,1-2H3,(H,17,18)/b8-5+
InChIKeyAIMOXRBLIGBHOM-VMPITWQZSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 47437704
propan-2-yl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]propanoate
CID 55440480
propan-2-yl 3-(4-chlorophenyl)prop-2-enoate
CID 2755677
(E)-3-(4-chlorophenyl)-N-undecylprop-2-enamide
CID 6006406
3-(4-chlorophenyl)-N-decylprop-2-enamide
CID 4172877
methyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate
CID 102534511
propan-2-yl 3-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]amino]propanoate
CID 51110888
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methoxypropanoic acid
CID 106108058
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7827959
(Z)-3-(4-propan-2-ylphenyl)-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
CID 92971155
3-(4-chlorophenyl)-N-(2-hydroxy-2,4-dimethylpentyl)prop-2-enamide
CID 77114275
(E)-3-(4-propan-2-ylphenyl)-N-propylprop-2-enamide
CID 6159715

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate (CID 47123996) is propan-2-yl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate is CC(C)OC(=O)CCNC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of propan-2-yl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate?
The InChIKey is AIMOXRBLIGBHOM-VMPITWQZSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-11(2)20-15(19)9-10-17-14(18)8-5-12-3-6-13(16)7-4-12/h3-8,11H,9-10H2,1-2H3,(H,17,18)/b8-5+.
What are the key properties of propan-2-yl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate?
propan-2-yl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 295.77 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 47123996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).