methyl 3-[(Z)-3-ethoxy-1-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-3-oxoprop-1-enyl]benzoate

C23H22N2O6 — CID 20814234

IUPACmethyl 3-[(Z)-3-ethoxy-1-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-3-oxoprop-1-enyl]benzoate
SMILESCCOC(=O)/C=C(\Nc1ccc(-c2cnco2)c(OC)c1)c1cccc(C(=O)OC)c1
InChIInChI=1S/C23H22N2O6/c1-4-30-22(26)12-19(15-6-5-7-16(10-15)23(27)29-3)25-17-8-9-18(20(11-17)28-2)21-13-24-14-31-21/h5-14,25H,4H2,1-3H3/b19-12-
InChIKeyBMSVVXNORCKONO-UNOMPAQXSA-N
MW422.44 g/mol
LogP4.15
Rot. Bonds8

About methyl 3-[(Z)-3-ethoxy-1-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-3-oxoprop-1-enyl]benzoate

methyl 3-[(Z)-3-ethoxy-1-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-3-oxoprop-1-enyl]benzoate (PubChem CID 20814234) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is methyl 3-[(Z)-3-ethoxy-1-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(Z)-3-ethoxy-1-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-3-oxoprop-1-enyl]benzoate
PubChem CID20814234
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Namemethyl 3-[(Z)-3-ethoxy-1-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-3-oxoprop-1-enyl]benzoate
SMILESCCOC(=O)/C=C(\Nc1ccc(-c2cnco2)c(OC)c1)c1cccc(C(=O)OC)c1
InChIInChI=1S/C23H22N2O6/c1-4-30-22(26)12-19(15-6-5-7-16(10-15)23(27)29-3)25-17-8-9-18(20(11-17)28-2)21-13-24-14-31-21/h5-14,25H,4H2,1-3H3/b19-12-
InChIKeyBMSVVXNORCKONO-UNOMPAQXSA-N
XLogP4.15
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[(Z)-3-ethoxy-1-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-3-oxoprop-1-enyl]benzoate 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

N'-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N-phenylpropanediamide
CID 10338010
benzyl 3-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]benzoate
CID 10208554
ethyl 4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropanoyl]piperazine-1-carboxylate
CID 67047114
(E)-2-fluoro-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-phenylprop-2-enamide
CID 67047395
1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(3-nitrophenyl)urea
CID 15462733
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-methyl-3-phenylbutanamide
CID 90177469
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 67046782
2-(3-bromophenyl)-3-(4-bromophenyl)-N,N'-bis[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]butanediamide
CID 90177461
N-cyclobutyl-N'-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
CID 20766949
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-(3-methylphenyl)propan-2-yl]oxamide
CID 10179570
N'-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N-(3-methylbutyl)oxamide
CID 20766963
3-hydroxy-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]naphthalene-2-carboxamide
CID 20604821

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-3-ethoxy-1-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 3-[(Z)-3-ethoxy-1-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-3-oxoprop-1-enyl]benzoate (CID 20814234) is methyl 3-[(Z)-3-ethoxy-1-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 3-[(Z)-3-ethoxy-1-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 3-[(Z)-3-ethoxy-1-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-3-oxoprop-1-enyl]benzoate is CCOC(=O)/C=C(\Nc1ccc(-c2cnco2)c(OC)c1)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(Z)-3-ethoxy-1-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is BMSVVXNORCKONO-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-4-30-22(26)12-19(15-6-5-7-16(10-15)23(27)29-3)25-17-8-9-18(20(11-17)28-2)21-13-24-14-31-21/h5-14,25H,4H2,1-3H3/b19-12-.
What are the key properties of methyl 3-[(Z)-3-ethoxy-1-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-3-oxoprop-1-enyl]benzoate?
methyl 3-[(Z)-3-ethoxy-1-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 422.44 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-3-ethoxy-1-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 20814234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).