methyl 3-(2-chlorophenyl)-3-phenylmethoxycarbonyliminopropanoate

C18H16ClNO4 — CID 91318831

IUPACmethyl 3-(2-chlorophenyl)-3-phenylmethoxycarbonyliminopropanoate
SMILESCOC(=O)CC(=NC(=O)OCc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C18H16ClNO4/c1-23-17(21)11-16(14-9-5-6-10-15(14)19)20-18(22)24-12-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyAGJNYJRNBQFJCX-UHFFFAOYSA-N
MW345.78 g/mol
LogP4.03
Rot. Bonds5

About methyl 3-(2-chlorophenyl)-3-phenylmethoxycarbonyliminopropanoate

methyl 3-(2-chlorophenyl)-3-phenylmethoxycarbonyliminopropanoate (PubChem CID 91318831) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-3-phenylmethoxycarbonyliminopropanoate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)-3-phenylmethoxycarbonyliminopropanoate
PubChem CID91318831
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Namemethyl 3-(2-chlorophenyl)-3-phenylmethoxycarbonyliminopropanoate
SMILESCOC(=O)CC(=NC(=O)OCc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C18H16ClNO4/c1-23-17(21)11-16(14-9-5-6-10-15(14)19)20-18(22)24-12-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyAGJNYJRNBQFJCX-UHFFFAOYSA-N
XLogP4.03
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid
CID 54000944
methyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate
CID 15287714
benzyl N-(3-oxo-1-phenylpropylidene)carbamate
CID 90784447
benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate
CID 10472737
ethyl (2S,4Z)-4-(4-chlorophenyl)-2-hydroxy-4-phenylmethoxycarbonyliminobutanoate
CID 135055215
methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 58143336
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
O-benzyl N-[amino-(2-chlorophenyl)methylidene]carbamothioate
CID 88726882
benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate
CID 123514330
ethyl (4Z)-2-hydroxy-4-phenyl-4-phenylmethoxycarbonyliminobutanoate
CID 58839402
benzyl (NZ)-N-[(3R)-3-hydroxy-3-methyl-4-oxo-1-phenylpentylidene]carbamate
CID 177423716
benzyl (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198296

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-3-phenylmethoxycarbonyliminopropanoate?
The IUPAC name of methyl 3-(2-chlorophenyl)-3-phenylmethoxycarbonyliminopropanoate (CID 91318831) is methyl 3-(2-chlorophenyl)-3-phenylmethoxycarbonyliminopropanoate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)-3-phenylmethoxycarbonyliminopropanoate?
The canonical SMILES for methyl 3-(2-chlorophenyl)-3-phenylmethoxycarbonyliminopropanoate is COC(=O)CC(=NC(=O)OCc1ccccc1)c1ccccc1Cl.
What is the InChIKey of methyl 3-(2-chlorophenyl)-3-phenylmethoxycarbonyliminopropanoate?
The InChIKey is AGJNYJRNBQFJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-23-17(21)11-16(14-9-5-6-10-15(14)19)20-18(22)24-12-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3.
What are the key properties of methyl 3-(2-chlorophenyl)-3-phenylmethoxycarbonyliminopropanoate?
methyl 3-(2-chlorophenyl)-3-phenylmethoxycarbonyliminopropanoate has a molecular weight of 345.78 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)-3-phenylmethoxycarbonyliminopropanoate is sourced from PubChem (CID 91318831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).