methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-3-(2-chlorophenyl)propanoate

C21H21ClN2O4 — CID 55510814

IUPACmethyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-3-(2-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)/C=C/c1ccc(NC(C)=O)cc1)c1ccccc1Cl
InChIInChI=1S/C21H21ClN2O4/c1-14(25)23-16-10-7-15(8-11-16)9-12-20(26)24-19(13-21(27)28-2)17-5-3-4-6-18(17)22/h3-12,19H,13H2,1-2H3,(H,23,25)(H,24,26)/b12-9+
InChIKeyJXAQJJJCRPINCA-FMIVXFBMSA-N
MW400.86 g/mol
LogP3.73
Rot. Bonds7

About methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-3-(2-chlorophenyl)propanoate

methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-3-(2-chlorophenyl)propanoate (PubChem CID 55510814) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-3-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-3-(2-chlorophenyl)propanoate
PubChem CID55510814
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Namemethyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-3-(2-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)/C=C/c1ccc(NC(C)=O)cc1)c1ccccc1Cl
InChIInChI=1S/C21H21ClN2O4/c1-14(25)23-16-10-7-15(8-11-16)9-12-20(26)24-19(13-21(27)28-2)17-5-3-4-6-18(17)22/h3-12,19H,13H2,1-2H3,(H,23,25)(H,24,26)/b12-9+
InChIKeyJXAQJJJCRPINCA-FMIVXFBMSA-N
XLogP3.73
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 40938130
methyl 3-(2-chlorophenyl)-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoate
CID 55440570
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494
(E)-3-(4-acetamidophenyl)-N-[1-(2-bromophenyl)ethyl]prop-2-enamide
CID 51333812
methyl (3S)-3-(2-chlorophenyl)-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoate
CID 38590811
methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate
CID 86871718
methyl 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 46538752
methyl 3-(4-chlorophenyl)-3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 16606215
(E)-3-(4-acetamidophenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857373
methyl 3-(2-chlorophenyl)-3-[(4-fluorobenzoyl)amino]propanoate
CID 51256785
methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 58143336
methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256783

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-3-(2-chlorophenyl)propanoate?
The IUPAC name of methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-3-(2-chlorophenyl)propanoate (CID 55510814) is methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-3-(2-chlorophenyl)propanoate.
What is the SMILES notation for methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-3-(2-chlorophenyl)propanoate?
The canonical SMILES for methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-3-(2-chlorophenyl)propanoate is COC(=O)CC(NC(=O)/C=C/c1ccc(NC(C)=O)cc1)c1ccccc1Cl.
What is the InChIKey of methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-3-(2-chlorophenyl)propanoate?
The InChIKey is JXAQJJJCRPINCA-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-14(25)23-16-10-7-15(8-11-16)9-12-20(26)24-19(13-21(27)28-2)17-5-3-4-6-18(17)22/h3-12,19H,13H2,1-2H3,(H,23,25)(H,24,26)/b12-9+.
What are the key properties of methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-3-(2-chlorophenyl)propanoate?
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-3-(2-chlorophenyl)propanoate has a molecular weight of 400.86 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-3-(2-chlorophenyl)propanoate is sourced from PubChem (CID 55510814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).