methyl (E)-2-[2-[2-(6-chloropyrimidin-4-yl)ethyl]phenyl]-3-methoxyprop-2-enoate

C17H17ClN2O3 — CID 135291891

IUPACmethyl (E)-2-[2-[2-(6-chloropyrimidin-4-yl)ethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1CCc1cc(Cl)ncn1
InChIInChI=1S/C17H17ClN2O3/c1-22-10-15(17(21)23-2)14-6-4-3-5-12(14)7-8-13-9-16(18)20-11-19-13/h3-6,9-11H,7-8H2,1-2H3/b15-10+
InChIKeyBRLPTIINTVKHQZ-XNTDXEJSSA-N
MW332.79 g/mol
LogP3.08
Rot. Bonds6

About methyl (E)-2-[2-[2-(6-chloropyrimidin-4-yl)ethyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[2-(6-chloropyrimidin-4-yl)ethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 135291891) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is methyl (E)-2-[2-[2-(6-chloropyrimidin-4-yl)ethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[2-(6-chloropyrimidin-4-yl)ethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID135291891
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Namemethyl (E)-2-[2-[2-(6-chloropyrimidin-4-yl)ethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1CCc1cc(Cl)ncn1
InChIInChI=1S/C17H17ClN2O3/c1-22-10-15(17(21)23-2)14-6-4-3-5-12(14)7-8-13-9-16(18)20-11-19-13/h3-6,9-11H,7-8H2,1-2H3/b15-10+
InChIKeyBRLPTIINTVKHQZ-XNTDXEJSSA-N
XLogP3.08
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methoxy-2-[2-(pyridin-2-yloxymethyl)phenyl]prop-2-enoate
CID 54017069
methyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 90835082
methyl 2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3,3-dimethoxypropanoate;methyl (E)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3-methoxyprop-2-enoate
CID 86306085
methyl (Z)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 14857815
methyl (E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 10925060
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
methyl (E)-2-[2-[(3,5-dichloro-4-prop-2-ynoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 87774170
methyl 3-methoxy-2-naphthalen-1-ylprop-2-enoate
CID 57075393
methyl (E)-2-[2-[[3,5-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 140509036
methyl (Z)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]but-2-enoate
CID 59887477
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 (E)-2-[2-[2-(6-chloropyrimidin-4-yl)ethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[2-(6-chloropyrimidin-4-yl)ethyl]phenyl]-3-methoxyprop-2-enoate (CID 135291891) is methyl (E)-2-[2-[2-(6-chloropyrimidin-4-yl)ethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[2-(6-chloropyrimidin-4-yl)ethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[2-(6-chloropyrimidin-4-yl)ethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1CCc1cc(Cl)ncn1.
What is the InChIKey of methyl (E)-2-[2-[2-(6-chloropyrimidin-4-yl)ethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is BRLPTIINTVKHQZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-22-10-15(17(21)23-2)14-6-4-3-5-12(14)7-8-13-9-16(18)20-11-19-13/h3-6,9-11H,7-8H2,1-2H3/b15-10+.
What are the key properties of methyl (E)-2-[2-[2-(6-chloropyrimidin-4-yl)ethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[2-(6-chloropyrimidin-4-yl)ethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 332.79 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[2-(6-chloropyrimidin-4-yl)ethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 135291891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).