[2-(2-benzylanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate

C30H26N2O4 — CID 55737806

IUPAC[2-(2-benzylanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(OCc2ccccn2)cc1)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C30H26N2O4/c33-29(32-28-12-5-4-10-25(28)20-24-8-2-1-3-9-24)22-36-30(34)18-15-23-13-16-27(17-14-23)35-21-26-11-6-7-19-31-26/h1-19H,20-22H2,(H,32,33)
InChIKeyHHQRPHHQIQZMFW-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.45
Rot. Bonds10

About [2-(2-benzylanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate

[2-(2-benzylanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate (PubChem CID 55737806) has the molecular formula C30H26N2O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is [2-(2-benzylanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2-benzylanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
PubChem CID55737806
Molecular FormulaC30H26N2O4
Molecular Weight478.55 g/mol
Exact Mass478.19
IUPAC Name[2-(2-benzylanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(OCc2ccccn2)cc1)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C30H26N2O4/c33-29(32-28-12-5-4-10-25(28)20-24-8-2-1-3-9-24)22-36-30(34)18-15-23-13-16-27(17-14-23)35-21-26-11-6-7-19-31-26/h1-19H,20-22H2,(H,32,33)
InChIKeyHHQRPHHQIQZMFW-UHFFFAOYSA-N
XLogP5.45
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 94392752
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737572
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549980
[2-(cyclopentylamino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737778
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 35777999
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607846
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882508
(2-fluorophenyl)methyl (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 97357513
3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-benzylphenyl)prop-2-enamide
CID 76854319
[2-(2-methoxyanilino)-2-oxoethyl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 3564860
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780592
[2-(2-ethylanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 5058546

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate (CID 55737806) is [2-(2-benzylanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(2-benzylanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-(2-benzylanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate is O=C(COC(=O)C=Cc1ccc(OCc2ccccn2)cc1)Nc1ccccc1Cc1ccccc1.
What is the InChIKey of [2-(2-benzylanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The InChIKey is HHQRPHHQIQZMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4/c33-29(32-28-12-5-4-10-25(28)20-24-8-2-1-3-9-24)22-36-30(34)18-15-23-13-16-27(17-14-23)35-21-26-11-6-7-19-31-26/h1-19H,20-22H2,(H,32,33).
What are the key properties of [2-(2-benzylanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
[2-(2-benzylanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate has a molecular weight of 478.55 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 55737806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).