methyl 4-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate

C33H30N2O5 — CID 4654190

IUPACmethyl 4-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C33H30N2O5/c1-39-33(38)27-18-16-26(17-19-27)23-40-30-15-9-8-14-28(30)20-29(31(36)34-21-24-10-4-2-5-11-24)32(37)35-22-25-12-6-3-7-13-25/h2-20H,21-23H2,1H3,(H,34,36)(H,35,37)
InChIKeyQCCGTIBWKHUPIS-UHFFFAOYSA-N
MW534.61 g/mol
LogP5.07
Rot. Bonds11

About methyl 4-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate

methyl 4-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate (PubChem CID 4654190) has the molecular formula C33H30N2O5 and a molecular weight of 534.61 g/mol. Its IUPAC name is methyl 4-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
PubChem CID4654190
Molecular FormulaC33H30N2O5
Molecular Weight534.61 g/mol
Exact Mass534.22
IUPAC Namemethyl 4-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C33H30N2O5/c1-39-33(38)27-18-16-26(17-19-27)23-40-30-15-9-8-14-28(30)20-29(31(36)34-21-24-10-4-2-5-11-24)32(37)35-22-25-12-6-3-7-13-25/h2-20H,21-23H2,1H3,(H,34,36)(H,35,37)
InChIKeyQCCGTIBWKHUPIS-UHFFFAOYSA-N
XLogP5.07
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[4-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 4025965
N,N'-dibenzyl-2-[(2-ethoxyphenyl)methylidene]propanediamide
CID 7966894
methyl 4-[[2-(benzylcarbamoyl)phenoxy]methyl]benzoate
CID 7981645
4-[[2-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
CID 126051813
methyl 3-methoxy-4-[2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 70346485
methyl 4-[[2-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenoxy]methyl]benzoate
CID 2697381
methyl 3-[[2-(2-methylprop-1-enyl)phenoxy]methyl]benzoate
CID 10827780
methyl 4-[[2-[(methoxycarbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 2590045
methyl 4-[[2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7946195
methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
4-[(2Z)-2-[[2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoate
CID 8893950
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate (CID 4654190) is methyl 4-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccccc2C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The InChIKey is QCCGTIBWKHUPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O5/c1-39-33(38)27-18-16-26(17-19-27)23-40-30-15-9-8-14-28(30)20-29(31(36)34-21-24-10-4-2-5-11-24)32(37)35-22-25-12-6-3-7-13-25/h2-20H,21-23H2,1H3,(H,34,36)(H,35,37).
What are the key properties of methyl 4-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
methyl 4-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate has a molecular weight of 534.61 g/mol, XLogP of 5.07, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 4654190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).