tert-butyl N-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]carbamate

C23H30N2O7 — CID 66613197

IUPACtert-butyl N-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]carbamate
SMILESCOc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H30N2O7/c1-23(2,3)32-22(28)24-11-13-31-21-17(29-4)14-16(15-18(21)30-5)9-10-20(27)25-12-7-6-8-19(25)26/h6,8-10,14-15H,7,11-13H2,1-5H3,(H,24,28)/b10-9+
InChIKeyNRIULLGZZMXEBQ-MDZDMXLPSA-N
MW446.50 g/mol
LogP2.94
Rot. Bonds8

About tert-butyl N-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]carbamate

tert-butyl N-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]carbamate (PubChem CID 66613197) has the molecular formula C23H30N2O7 and a molecular weight of 446.50 g/mol. Its IUPAC name is tert-butyl N-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]carbamate
PubChem CID66613197
Molecular FormulaC23H30N2O7
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Nametert-butyl N-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]carbamate
SMILESCOc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H30N2O7/c1-23(2,3)32-22(28)24-11-13-31-21-17(29-4)14-16(15-18(21)30-5)9-10-20(27)25-12-7-6-8-19(25)26/h6,8-10,14-15H,7,11-13H2,1-5H3,(H,24,28)/b10-9+
InChIKeyNRIULLGZZMXEBQ-MDZDMXLPSA-N
XLogP2.94
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]carbamate 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

tert-butyl 2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]acetate
CID 168941336
1-[(E)-3-[4-(3,3-dimethylhexoxy)-3,5-dimethoxyphenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 176713546
tert-butyl N-[2-[2-methoxy-6-methyl-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]-N-methylcarbamate
CID 58170805
1-[(E)-3-(4-ethoxy-3-methoxy-5-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 58170794
tert-butyl N-[2-(4-formyl-2-methoxy-6-methylphenoxy)ethyl]carbamate
CID 163564266
tert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate
CID 126622091
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1-[2-[2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 168941347
tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate
CID 126613894
tert-butyl N-[2-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-4-methyl-3,5-dioxohepta-1,6-dienyl]phenoxy]ethyl]carbamate
CID 126635920
tert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate
CID 55736349
1-[(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 130376318
3-hydroxy-1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one;1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 162102616

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]carbamate (CID 66613197) is tert-butyl N-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]carbamate is COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]carbamate?
The InChIKey is NRIULLGZZMXEBQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H30N2O7/c1-23(2,3)32-22(28)24-11-13-31-21-17(29-4)14-16(15-18(21)30-5)9-10-20(27)25-12-7-6-8-19(25)26/h6,8-10,14-15H,7,11-13H2,1-5H3,(H,24,28)/b10-9+.
What are the key properties of tert-butyl N-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]carbamate has a molecular weight of 446.50 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 66613197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).