methyl (E)-2-[2-[[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C22H22N2O5 — CID 142683034

IUPACmethyl (E)-2-[2-[[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1CO/N=C(\C)c1cccc(OCC#N)c1
InChIInChI=1S/C22H22N2O5/c1-16(17-8-6-9-19(13-17)28-12-11-23)24-29-14-18-7-4-5-10-20(18)21(15-26-2)22(25)27-3/h4-10,13,15H,12,14H2,1-3H3/b21-15+,24-16+
InChIKeyBFWVUVJDZLTJTA-XMGKXQPASA-N
MW394.43 g/mol
LogP3.69
Rot. Bonds9

About methyl (E)-2-[2-[[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 142683034) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl (E)-2-[2-[[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID142683034
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Namemethyl (E)-2-[2-[[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1CO/N=C(\C)c1cccc(OCC#N)c1
InChIInChI=1S/C22H22N2O5/c1-16(17-8-6-9-19(13-17)28-12-11-23)24-29-14-18-7-4-5-10-20(18)21(15-26-2)22(25)27-3/h4-10,13,15H,12,14H2,1-3H3/b21-15+,24-16+
InChIKeyBFWVUVJDZLTJTA-XMGKXQPASA-N
XLogP3.69
TPSA90.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-[2-[[(E)-1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 172940524
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)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 14857839
ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 91362443
methyl (E)-2-[2-[[3-(hydroxymethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 70010332
methyl (E)-3-methoxy-2-[2-[[2-methoxy-5-[(E)-C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenoxy]methyl]phenyl]prop-2-enoate
CID 88531340
methyl 3-methoxy-2-[2-[[2-methoxy-5-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenoxy]methyl]phenyl]prop-2-enoate
CID 123372954
methyl (Z)-2-[2-[[3-[(E)-ethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531224
methyl (E)-3-methylsulfanyl-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 11826010
methyl (E)-2-[2-[[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 16747804

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 142683034) is methyl (E)-2-[2-[[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1CO/N=C(\C)c1cccc(OCC#N)c1.
What is the InChIKey of methyl (E)-2-[2-[[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is BFWVUVJDZLTJTA-XMGKXQPASA-N. The full InChI is InChI=1S/C22H22N2O5/c1-16(17-8-6-9-19(13-17)28-12-11-23)24-29-14-18-7-4-5-10-20(18)21(15-26-2)22(25)27-3/h4-10,13,15H,12,14H2,1-3H3/b21-15+,24-16+.
What are the key properties of methyl (E)-2-[2-[[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 394.43 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[(E)-1-[3-(cyanomethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 142683034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).