methyl (Z)-2-[2-[3-(chloromethyl)phenoxy]-3-pyridinyl]-3-methoxyprop-2-enoate

C17H16ClNO4 — CID 67897789

IUPACmethyl (Z)-2-[2-[3-(chloromethyl)phenoxy]-3-pyridinyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(\C(=O)OC)c1cccnc1Oc1cccc(CCl)c1
InChIInChI=1S/C17H16ClNO4/c1-21-11-15(17(20)22-2)14-7-4-8-19-16(14)23-13-6-3-5-12(9-13)10-18/h3-9,11H,10H2,1-2H3/b15-11-
InChIKeyWSMOTOTVTTUNFA-PTNGSMBKSA-N
MW333.77 g/mol
LogP3.77
Rot. Bonds6

About methyl (Z)-2-[2-[3-(chloromethyl)phenoxy]-3-pyridinyl]-3-methoxyprop-2-enoate

methyl (Z)-2-[2-[3-(chloromethyl)phenoxy]-3-pyridinyl]-3-methoxyprop-2-enoate (PubChem CID 67897789) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is methyl (Z)-2-[2-[3-(chloromethyl)phenoxy]-3-pyridinyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[2-[3-(chloromethyl)phenoxy]-3-pyridinyl]-3-methoxyprop-2-enoate
PubChem CID67897789
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Namemethyl (Z)-2-[2-[3-(chloromethyl)phenoxy]-3-pyridinyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(\C(=O)OC)c1cccnc1Oc1cccc(CCl)c1
InChIInChI=1S/C17H16ClNO4/c1-21-11-15(17(20)22-2)14-7-4-8-19-16(14)23-13-6-3-5-12(9-13)10-18/h3-9,11H,10H2,1-2H3/b15-11-
InChIKeyWSMOTOTVTTUNFA-PTNGSMBKSA-N
XLogP3.77
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[3-(hydroxymethyl)phenoxy]-3-pyridinyl]-3-methoxyprop-2-enoate
CID 54271872
2-[3-(methylaminomethyl)phenoxy]pyridine-3-carboxamide
CID 106486329
methyl (E)-2-[2-[[3-(hydroxymethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 70010332
N-[3-(chloromethyl)phenyl]-2-methoxypyridine-3-carboxamide
CID 113270952
2-methoxy-N-[(3-phenoxyphenyl)methyl]pyridine-3-carboxamide
CID 39576822
methyl 3-methoxy-2-[2-[(3-methoxyphenyl)methylsulfanyl]phenyl]prop-2-enoate
CID 54433299
ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 91362443
methyl (Z)-2-[2-(3-aminophenoxy)phenyl]-3-methoxyprop-2-enoate
CID 67784963
methyl 2-[2-[N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
CID 154345882
methyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate
CID 66620695
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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[2-[3-(chloromethyl)phenoxy]-3-pyridinyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-[2-[3-(chloromethyl)phenoxy]-3-pyridinyl]-3-methoxyprop-2-enoate (CID 67897789) is methyl (Z)-2-[2-[3-(chloromethyl)phenoxy]-3-pyridinyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[2-[3-(chloromethyl)phenoxy]-3-pyridinyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[2-[3-(chloromethyl)phenoxy]-3-pyridinyl]-3-methoxyprop-2-enoate is CO/C=C(\C(=O)OC)c1cccnc1Oc1cccc(CCl)c1.
What is the InChIKey of methyl (Z)-2-[2-[3-(chloromethyl)phenoxy]-3-pyridinyl]-3-methoxyprop-2-enoate?
The InChIKey is WSMOTOTVTTUNFA-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-21-11-15(17(20)22-2)14-7-4-8-19-16(14)23-13-6-3-5-12(9-13)10-18/h3-9,11H,10H2,1-2H3/b15-11-.
What are the key properties of methyl (Z)-2-[2-[3-(chloromethyl)phenoxy]-3-pyridinyl]-3-methoxyprop-2-enoate?
methyl (Z)-2-[2-[3-(chloromethyl)phenoxy]-3-pyridinyl]-3-methoxyprop-2-enoate has a molecular weight of 333.77 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[2-[3-(chloromethyl)phenoxy]-3-pyridinyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 67897789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).