[4-[4-(prop-2-enoyloxymethyl)-N-pyridin-2-ylanilino]phenyl]methyl prop-2-enoate

C25H22N2O4 — CID 59935337

IUPAC[4-[4-(prop-2-enoyloxymethyl)-N-pyridin-2-ylanilino]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(N(c2ccc(COC(=O)C=C)cc2)c2ccccn2)cc1
InChIInChI=1S/C25H22N2O4/c1-3-24(28)30-17-19-8-12-21(13-9-19)27(23-7-5-6-16-26-23)22-14-10-20(11-15-22)18-31-25(29)4-2/h3-16H,1-2,17-18H2
InChIKeyUMKZKXZJIVOQNW-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.01
Rot. Bonds9

About [4-[4-(prop-2-enoyloxymethyl)-N-pyridin-2-ylanilino]phenyl]methyl prop-2-enoate

[4-[4-(prop-2-enoyloxymethyl)-N-pyridin-2-ylanilino]phenyl]methyl prop-2-enoate (PubChem CID 59935337) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is [4-[4-(prop-2-enoyloxymethyl)-N-pyridin-2-ylanilino]phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-[4-(prop-2-enoyloxymethyl)-N-pyridin-2-ylanilino]phenyl]methyl prop-2-enoate
PubChem CID59935337
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name[4-[4-(prop-2-enoyloxymethyl)-N-pyridin-2-ylanilino]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(N(c2ccc(COC(=O)C=C)cc2)c2ccccn2)cc1
InChIInChI=1S/C25H22N2O4/c1-3-24(28)30-17-19-8-12-21(13-9-19)27(23-7-5-6-16-26-23)22-14-10-20(11-15-22)18-31-25(29)4-2/h3-16H,1-2,17-18H2
InChIKeyUMKZKXZJIVOQNW-UHFFFAOYSA-N
XLogP5.01
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate
CID 59716165
[4-(N-(4-benzoylphenyl)-4-ethenylanilino)phenyl]methyl prop-2-enoate
CID 59935411
[4-[4-(prop-2-enoyloxymethyl)-N-pyren-1-ylanilino]phenyl]methyl prop-2-enoate
CID 59832766
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
[4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate
CID 58385641
4-(N-pyridin-2-ylanilino)benzamide
CID 123830429
[4-[4-(prop-2-enoyloxymethyl)benzoyl]phenyl]methyl prop-2-enoate
CID 171722962
[4-[4-(2-methylprop-2-enoyl)-N-(4-phenoxyphenyl)anilino]phenyl]methyl prop-2-enoate
CID 90291381
[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]methyl prop-2-enoate
CID 135297284
benzyl prop-2-enoate;ethyl(trimethoxy)silane
CID 174910420
[4-[[N-methyl-4-[[4-[methyl-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]amino]phenyl]methoxymethyl]anilino]methyl]phenyl]methyl prop-2-enoate
CID 22089953
[4-[2-[4-[(2-pyridin-2-yl-4-pyridinyl)methoxy]phenyl]ethenyl]phenyl]methyl prop-2-enoate
CID 59600821

Frequently Asked Questions

What is the IUPAC name of [4-[4-(prop-2-enoyloxymethyl)-N-pyridin-2-ylanilino]phenyl]methyl prop-2-enoate?
The IUPAC name of [4-[4-(prop-2-enoyloxymethyl)-N-pyridin-2-ylanilino]phenyl]methyl prop-2-enoate (CID 59935337) is [4-[4-(prop-2-enoyloxymethyl)-N-pyridin-2-ylanilino]phenyl]methyl prop-2-enoate.
What is the SMILES notation for [4-[4-(prop-2-enoyloxymethyl)-N-pyridin-2-ylanilino]phenyl]methyl prop-2-enoate?
The canonical SMILES for [4-[4-(prop-2-enoyloxymethyl)-N-pyridin-2-ylanilino]phenyl]methyl prop-2-enoate is C=CC(=O)OCc1ccc(N(c2ccc(COC(=O)C=C)cc2)c2ccccn2)cc1.
What is the InChIKey of [4-[4-(prop-2-enoyloxymethyl)-N-pyridin-2-ylanilino]phenyl]methyl prop-2-enoate?
The InChIKey is UMKZKXZJIVOQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-3-24(28)30-17-19-8-12-21(13-9-19)27(23-7-5-6-16-26-23)22-14-10-20(11-15-22)18-31-25(29)4-2/h3-16H,1-2,17-18H2.
What are the key properties of [4-[4-(prop-2-enoyloxymethyl)-N-pyridin-2-ylanilino]phenyl]methyl prop-2-enoate?
[4-[4-(prop-2-enoyloxymethyl)-N-pyridin-2-ylanilino]phenyl]methyl prop-2-enoate has a molecular weight of 414.46 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(prop-2-enoyloxymethyl)-N-pyridin-2-ylanilino]phenyl]methyl prop-2-enoate is sourced from PubChem (CID 59935337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).