methyl 2-[2-[C-[(4-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]phenyl]-3-methoxyprop-2-enoate

C19H18ClNO4 — CID 150818178

IUPACmethyl 2-[2-[C-[(4-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1C(Cc1ccc(Cl)cc1)=NO
InChIInChI=1S/C19H18ClNO4/c1-24-12-17(19(22)25-2)15-5-3-4-6-16(15)18(21-23)11-13-7-9-14(20)10-8-13/h3-10,12,23H,11H2,1-2H3
InChIKeyKJIPBQFXYNYEJC-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.92
Rot. Bonds6

About methyl 2-[2-[C-[(4-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]phenyl]-3-methoxyprop-2-enoate

methyl 2-[2-[C-[(4-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 150818178) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is methyl 2-[2-[C-[(4-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[C-[(4-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID150818178
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Namemethyl 2-[2-[C-[(4-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1C(Cc1ccc(Cl)cc1)=NO
InChIInChI=1S/C19H18ClNO4/c1-24-12-17(19(22)25-2)15-5-3-4-6-16(15)18(21-23)11-13-7-9-14(20)10-8-13/h3-10,12,23H,11H2,1-2H3
InChIKeyKJIPBQFXYNYEJC-UHFFFAOYSA-N
XLogP3.92
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
CID 154345882
methyl 2-[2-[N-acetyloxy-C-(chloromethyl)carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
CID 54279495
2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 12680860
methyl 3-methoxy-2-naphthalen-1-ylprop-2-enoate
CID 57075393
methyl 3-(4-chlorophenyl)-2-oxopropanoate
CID 8008517
methyl (Z)-2-[2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531480
methyl 2-[2-[4-(4-chlorophenyl)but-3-en-2-yliminomethyl]phenyl]-3-methoxyprop-2-enoate
CID 141295485
methyl (E)-2-[2-(bromomethyl)-3-chlorophenyl]-3-methoxyprop-2-enoate
CID 171471963
(E)-2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
CID 18650173
methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate
CID 70290887
methyl 2-[2-(dimethoxyphosphoryloxymethyl)phenyl]-3-methoxyprop-2-enoate
CID 54169647
[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl-triphenylphosphanium bromide
CID 10886108

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[C-[(4-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[C-[(4-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]phenyl]-3-methoxyprop-2-enoate (CID 150818178) is methyl 2-[2-[C-[(4-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[C-[(4-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[C-[(4-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]phenyl]-3-methoxyprop-2-enoate is COC=C(C(=O)OC)c1ccccc1C(Cc1ccc(Cl)cc1)=NO.
What is the InChIKey of methyl 2-[2-[C-[(4-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is KJIPBQFXYNYEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-24-12-17(19(22)25-2)15-5-3-4-6-16(15)18(21-23)11-13-7-9-14(20)10-8-13/h3-10,12,23H,11H2,1-2H3.
What are the key properties of methyl 2-[2-[C-[(4-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]phenyl]-3-methoxyprop-2-enoate?
methyl 2-[2-[C-[(4-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 359.81 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[C-[(4-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 150818178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).