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

C24H32N2O6 — CID 58170805

IUPACtert-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
SMILESCOc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(C)c1OCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H32N2O6/c1-17-15-18(10-11-21(28)26-12-8-7-9-20(26)27)16-19(30-6)22(17)31-14-13-25(5)23(29)32-24(2,3)4/h7,9-11,15-16H,8,12-14H2,1-6H3/b11-10+
InChIKeyJFUSFTQZFGLCRJ-ZHACJKMWSA-N
MW444.53 g/mol
LogP3.58
Rot. Bonds7

About 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

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 (PubChem CID 58170805) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58170805
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Nametert-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
SMILESCOc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(C)c1OCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H32N2O6/c1-17-15-18(10-11-21(28)26-12-8-7-9-20(26)27)16-19(30-6)22(17)31-14-13-25(5)23(29)32-24(2,3)4/h7,9-11,15-16H,8,12-14H2,1-6H3/b11-10+
InChIKeyJFUSFTQZFGLCRJ-ZHACJKMWSA-N
XLogP3.58
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[(E)-3-(4-ethoxy-3-methoxy-5-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 58170794
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
1-[(E)-3-[4-(3,3-dimethylhexoxy)-3,5-dimethoxyphenyl]prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 176713546
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
tert-butyl 4-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]piperazine-1-carboxylate
CID 168941360
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
1-[(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 130376318
tert-butyl N-[2-(4-formyl-2-methoxy-6-methylphenoxy)ethyl]carbamate
CID 163564266
methyl (E)-3-[4-(2-aminoethoxy)-3-methoxy-5-methylphenyl]prop-2-enoate
CID 58170806
tert-butyl N-[2-[4-isocyanato-2,6-bis[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenoxy]ethyl]-N-methylcarbamate
CID 58108843
tert-butyl N-[2-(2,5-difluoro-4-formylphenoxy)ethyl]-N-methylcarbamate
CID 157021850
1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
CID 689050

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(C)c1OCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is JFUSFTQZFGLCRJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H32N2O6/c1-17-15-18(10-11-21(28)26-12-8-7-9-20(26)27)16-19(30-6)22(17)31-14-13-25(5)23(29)32-24(2,3)4/h7,9-11,15-16H,8,12-14H2,1-6H3/b11-10+.
What are the key properties of 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?
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 has a molecular weight of 444.53 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58170805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).