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

C19H17ClN2O5 — CID 55440570

IUPACmethyl 3-(2-chlorophenyl)-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C19H17ClN2O5/c1-27-19(24)12-16(14-7-3-4-8-15(14)20)21-18(23)11-10-13-6-2-5-9-17(13)22(25)26/h2-11,16H,12H2,1H3,(H,21,23)/b11-10+
InChIKeySYVVFGORZGYNNI-ZHACJKMWSA-N
MW388.81 g/mol
LogP3.68
Rot. Bonds7

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

methyl 3-(2-chlorophenyl)-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoate (PubChem CID 55440570) has the molecular formula C19H17ClN2O5 and a molecular weight of 388.81 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoate
PubChem CID55440570
Molecular FormulaC19H17ClN2O5
Molecular Weight388.81 g/mol
Exact Mass388.08
IUPAC Namemethyl 3-(2-chlorophenyl)-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C19H17ClN2O5/c1-27-19(24)12-16(14-7-3-4-8-15(14)20)21-18(23)11-10-13-6-2-5-9-17(13)22(25)26/h2-11,16H,12H2,1H3,(H,21,23)/b11-10+
InChIKeySYVVFGORZGYNNI-ZHACJKMWSA-N
XLogP3.68
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 46538752
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-3-(2-chlorophenyl)propanoate
CID 55510814
methyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 55440642
N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3095163
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494
4-[3-(2-nitrophenyl)prop-2-enoylamino]pentanoic acid
CID 77020458
(E)-N-[1-(4-ethylphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 17327125
2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630377
(E)-3-(2-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 889264
(Z)-3-(2-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 2186661
(E)-N'-[2-(2-chlorophenoxy)acetyl]-3-(2-nitrophenyl)prop-2-enehydrazide
CID 9470311
methyl (3S)-3-(2-chlorophenyl)-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoate
CID 38590811

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl 3-(2-chlorophenyl)-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoate (CID 55440570) is methyl 3-(2-chlorophenyl)-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl 3-(2-chlorophenyl)-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoate is COC(=O)CC(NC(=O)/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1Cl.
What is the InChIKey of methyl 3-(2-chlorophenyl)-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoate?
The InChIKey is SYVVFGORZGYNNI-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H17ClN2O5/c1-27-19(24)12-16(14-7-3-4-8-15(14)20)21-18(23)11-10-13-6-2-5-9-17(13)22(25)26/h2-11,16H,12H2,1H3,(H,21,23)/b11-10+.
What are the key properties of methyl 3-(2-chlorophenyl)-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoate?
methyl 3-(2-chlorophenyl)-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 388.81 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 55440570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).