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

C33H30N2O5 — CID 4025965

IUPACmethyl 4-[[4-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(C=C(C(=O)NCc3ccccc3)C(=O)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C33H30N2O5/c1-39-33(38)28-16-12-27(13-17-28)23-40-29-18-14-24(15-19-29)20-30(31(36)34-21-25-8-4-2-5-9-25)32(37)35-22-26-10-6-3-7-11-26/h2-20H,21-23H2,1H3,(H,34,36)(H,35,37)
InChIKeySRMTWLHOWTWBSE-UHFFFAOYSA-N
MW534.61 g/mol
LogP5.07
Rot. Bonds11

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

methyl 4-[[4-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate (PubChem CID 4025965) has the molecular formula C33H30N2O5 and a molecular weight of 534.61 g/mol. Its IUPAC name is methyl 4-[[4-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
PubChem CID4025965
Molecular FormulaC33H30N2O5
Molecular Weight534.61 g/mol
Exact Mass534.22
IUPAC Namemethyl 4-[[4-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(C=C(C(=O)NCc3ccccc3)C(=O)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C33H30N2O5/c1-39-33(38)28-16-12-27(13-17-28)23-40-29-18-14-24(15-19-29)20-30(31(36)34-21-25-8-4-2-5-9-25)32(37)35-22-26-10-6-3-7-11-26/h2-20H,21-23H2,1H3,(H,34,36)(H,35,37)
InChIKeySRMTWLHOWTWBSE-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-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 4654190
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
methyl 4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzoate
CID 7946008
methyl 4-[[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]phenoxy]methyl]benzoate
CID 51138256
4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7476837
methyl 4-[[4-[(2-phenylhydrazinyl)methyl]phenoxy]methyl]benzoate
CID 169385691
methyl 4-[[4-(methylaminomethyl)phenoxy]methyl]benzoate
CID 60880616
methyl 4-[[2-(benzylcarbamoyl)phenoxy]methyl]benzoate
CID 7981645
N,N'-dibenzyl-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide
CID 22829983
methyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6902718
methyl 4-[[4-[[benzyl(phenyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 5053665

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate (CID 4025965) is methyl 4-[[4-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(C=C(C(=O)NCc3ccccc3)C(=O)NCc3ccccc3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The InChIKey is SRMTWLHOWTWBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O5/c1-39-33(38)28-16-12-27(13-17-28)23-40-29-18-14-24(15-19-29)20-30(31(36)34-21-25-8-4-2-5-9-25)32(37)35-22-26-10-6-3-7-11-26/h2-20H,21-23H2,1H3,(H,34,36)(H,35,37).
What are the key properties of methyl 4-[[4-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[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-[[4-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 4025965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).