methyl (Z)-4-[4-(dibenzylamino)phenyl]-4-hydroxy-2-oxobut-3-enoate

C25H23NO4 — CID 11025799

IUPACmethyl (Z)-4-[4-(dibenzylamino)phenyl]-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C25H23NO4/c1-30-25(29)24(28)16-23(27)21-12-14-22(15-13-21)26(17-19-8-4-2-5-9-19)18-20-10-6-3-7-11-20/h2-16,27H,17-18H2,1H3/b23-16-
InChIKeyANWPIIDBAZGMKV-KQWNVCNZSA-N
MW401.46 g/mol
LogP4.53
Rot. Bonds8

About methyl (Z)-4-[4-(dibenzylamino)phenyl]-4-hydroxy-2-oxobut-3-enoate

methyl (Z)-4-[4-(dibenzylamino)phenyl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 11025799) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl (Z)-4-[4-(dibenzylamino)phenyl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[4-(dibenzylamino)phenyl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID11025799
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Namemethyl (Z)-4-[4-(dibenzylamino)phenyl]-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C25H23NO4/c1-30-25(29)24(28)16-23(27)21-12-14-22(15-13-21)26(17-19-8-4-2-5-9-19)18-20-10-6-3-7-11-20/h2-16,27H,17-18H2,1H3/b23-16-
InChIKeyANWPIIDBAZGMKV-KQWNVCNZSA-N
XLogP4.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-4-[4-(dibenzylamino)phenyl]-4-hydroxy-2-oxobut-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z)-4-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enoate
CID 6917291
methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate
CID 45047648
methyl (Z)-4-(4-ethylsulfonylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550643
methyl (Z)-4-(4-ethylsulfanylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82553734
methyl 4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 75049792
N,N-dibenzyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline
CID 76569660
4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid
CID 101475742
methyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate
CID 67425173
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7061616
methyl N-[4-[benzyl(ethyl)amino]phenyl]carbamate
CID 112982866
methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate
CID 13165118

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[4-(dibenzylamino)phenyl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl (Z)-4-[4-(dibenzylamino)phenyl]-4-hydroxy-2-oxobut-3-enoate (CID 11025799) is methyl (Z)-4-[4-(dibenzylamino)phenyl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl (Z)-4-[4-(dibenzylamino)phenyl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl (Z)-4-[4-(dibenzylamino)phenyl]-4-hydroxy-2-oxobut-3-enoate is COC(=O)C(=O)/C=C(\O)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of methyl (Z)-4-[4-(dibenzylamino)phenyl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is ANWPIIDBAZGMKV-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H23NO4/c1-30-25(29)24(28)16-23(27)21-12-14-22(15-13-21)26(17-19-8-4-2-5-9-19)18-20-10-6-3-7-11-20/h2-16,27H,17-18H2,1H3/b23-16-.
What are the key properties of methyl (Z)-4-[4-(dibenzylamino)phenyl]-4-hydroxy-2-oxobut-3-enoate?
methyl (Z)-4-[4-(dibenzylamino)phenyl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 401.46 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[4-(dibenzylamino)phenyl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 11025799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).