methyl 2-[2-[N-acetyloxy-C-(chloromethyl)carbonimidoyl]phenyl]-3-methoxyprop-2-enoate

C15H16ClNO5 — CID 54279495

IUPACmethyl 2-[2-[N-acetyloxy-C-(chloromethyl)carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1C(CCl)=NOC(C)=O
InChIInChI=1S/C15H16ClNO5/c1-10(18)22-17-14(8-16)12-7-5-4-6-11(12)13(9-20-2)15(19)21-3/h4-7,9H,8H2,1-3H3
InChIKeyRPUGRYCIQFGHBX-UHFFFAOYSA-N
MW325.75 g/mol
LogP2.35
Rot. Bonds6

About methyl 2-[2-[N-acetyloxy-C-(chloromethyl)carbonimidoyl]phenyl]-3-methoxyprop-2-enoate

methyl 2-[2-[N-acetyloxy-C-(chloromethyl)carbonimidoyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 54279495) has the molecular formula C15H16ClNO5 and a molecular weight of 325.75 g/mol. Its IUPAC name is methyl 2-[2-[N-acetyloxy-C-(chloromethyl)carbonimidoyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[N-acetyloxy-C-(chloromethyl)carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID54279495
Molecular FormulaC15H16ClNO5
Molecular Weight325.75 g/mol
Exact Mass325.07
IUPAC Namemethyl 2-[2-[N-acetyloxy-C-(chloromethyl)carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1C(CCl)=NOC(C)=O
InChIInChI=1S/C15H16ClNO5/c1-10(18)22-17-14(8-16)12-7-5-4-6-11(12)13(9-20-2)15(19)21-3/h4-7,9H,8H2,1-3H3
InChIKeyRPUGRYCIQFGHBX-UHFFFAOYSA-N
XLogP2.35
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 12680860
methyl 2-[2-[C-[(4-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]phenyl]-3-methoxyprop-2-enoate
CID 150818178
methyl 3-methoxy-2-naphthalen-1-ylprop-2-enoate
CID 57075393
methyl 2-[2-[N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
CID 154345882
methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate
CID 70290887
methyl (E)-2-[2-(bromomethyl)-3-chlorophenyl]-3-methoxyprop-2-enoate
CID 171471963
methyl 3-methoxy-2-[2-(2-phenylethynyl)phenyl]prop-2-enoate
CID 73186808
methyl 3-methoxy-2-[2-[2-(2-methylphenyl)ethenyl]phenyl]prop-2-enoate
CID 70350136
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
methyl 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoate
CID 54436525
ethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate
CID 139693295

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[N-acetyloxy-C-(chloromethyl)carbonimidoyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[N-acetyloxy-C-(chloromethyl)carbonimidoyl]phenyl]-3-methoxyprop-2-enoate (CID 54279495) is methyl 2-[2-[N-acetyloxy-C-(chloromethyl)carbonimidoyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[N-acetyloxy-C-(chloromethyl)carbonimidoyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[N-acetyloxy-C-(chloromethyl)carbonimidoyl]phenyl]-3-methoxyprop-2-enoate is COC=C(C(=O)OC)c1ccccc1C(CCl)=NOC(C)=O.
What is the InChIKey of methyl 2-[2-[N-acetyloxy-C-(chloromethyl)carbonimidoyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is RPUGRYCIQFGHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO5/c1-10(18)22-17-14(8-16)12-7-5-4-6-11(12)13(9-20-2)15(19)21-3/h4-7,9H,8H2,1-3H3.
What are the key properties of methyl 2-[2-[N-acetyloxy-C-(chloromethyl)carbonimidoyl]phenyl]-3-methoxyprop-2-enoate?
methyl 2-[2-[N-acetyloxy-C-(chloromethyl)carbonimidoyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 325.75 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[N-acetyloxy-C-(chloromethyl)carbonimidoyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 54279495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).