methyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate

C18H15ClN2O5 — CID 38018241

IUPACmethyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H15ClN2O5/c1-26-18(23)14-6-2-13(3-7-14)11-20-17(22)9-5-12-4-8-15(19)16(10-12)21(24)25/h2-10H,11H2,1H3,(H,20,22)/b9-5+
InChIKeyVKQIUIASMPUTLJ-WEVVVXLNSA-N
MW374.78 g/mol
LogP3.36
Rot. Bonds6

About methyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate

methyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate (PubChem CID 38018241) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is methyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate
PubChem CID38018241
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Namemethyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H15ClN2O5/c1-26-18(23)14-6-2-13(3-7-14)11-20-17(22)9-5-12-4-8-15(19)16(10-12)21(24)25/h2-10H,11H2,1H3,(H,20,22)/b9-5+
InChIKeyVKQIUIASMPUTLJ-WEVVVXLNSA-N
XLogP3.36
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.36
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

N-[4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 55509492
(E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide
CID 24639576
N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 76859490
propyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 2292791
methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 134052075
(E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide
CID 24636622
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 7699851
4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 134052074
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911
4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide
CID 16959499
(E)-3-(4-chloro-3-nitrophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 24644491

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate (CID 38018241) is methyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of methyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate?
The InChIKey is VKQIUIASMPUTLJ-WEVVVXLNSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c1-26-18(23)14-6-2-13(3-7-14)11-20-17(22)9-5-12-4-8-15(19)16(10-12)21(24)25/h2-10H,11H2,1H3,(H,20,22)/b9-5+.
What are the key properties of methyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate?
methyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate has a molecular weight of 374.78 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate is sourced from PubChem (CID 38018241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).