tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-2-phenyl-1-pyridin-4-ylethenyl]phenoxy]ethyl]carbamate

C32H37N3O4 — CID 145199792

IUPACtert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-2-phenyl-1-pyridin-4-ylethenyl]phenoxy]ethyl]carbamate
SMILESCN(C)C(=O)/C=C/CN(CCOc1ccc(/C(=C\c2ccccc2)c2ccncc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H37N3O4/c1-32(2,3)39-31(37)35(21-9-12-30(36)34(4)5)22-23-38-28-15-13-26(14-16-28)29(27-17-19-33-20-18-27)24-25-10-7-6-8-11-25/h6-20,24H,21-23H2,1-5H3/b12-9+,29-24+
InChIKeyRGOVVOMZTDUTQW-QXYUWCSOSA-N
MW527.67 g/mol
LogP5.93
Rot. Bonds10

About tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-2-phenyl-1-pyridin-4-ylethenyl]phenoxy]ethyl]carbamate

tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-2-phenyl-1-pyridin-4-ylethenyl]phenoxy]ethyl]carbamate (PubChem CID 145199792) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-2-phenyl-1-pyridin-4-ylethenyl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-2-phenyl-1-pyridin-4-ylethenyl]phenoxy]ethyl]carbamate
PubChem CID145199792
Molecular FormulaC32H37N3O4
Molecular Weight527.67 g/mol
Exact Mass527.28
IUPAC Nametert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-2-phenyl-1-pyridin-4-ylethenyl]phenoxy]ethyl]carbamate
SMILESCN(C)C(=O)/C=C/CN(CCOc1ccc(/C(=C\c2ccccc2)c2ccncc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H37N3O4/c1-32(2,3)39-31(37)35(21-9-12-30(36)34(4)5)22-23-38-28-15-13-26(14-16-28)29(27-17-19-33-20-18-27)24-25-10-7-6-8-11-25/h6-20,24H,21-23H2,1-5H3/b12-9+,29-24+
InChIKeyRGOVVOMZTDUTQW-QXYUWCSOSA-N
XLogP5.93
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(E)-4-[2-hydroxyethyl(methyl)amino]-4-oxobut-2-enyl]-N-[2-(4-iodophenoxy)ethyl]carbamate;(E)-N-(2-hydroxyethyl)-7-(4-iodophenoxy)-N-methylhept-2-enamide
CID 158357919
tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate
CID 163640618
tert-butyl N-[(E)-4-(dimethylamino)-2-methyl-4-oxobut-2-enyl]-N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 145199584
methyl 6-(2,4-dichlorophenyl)-5-[4-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 176849457
4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid
CID 138963735
tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate
CID 158163994
tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[2-(4-iodophenoxy)ethyl]carbamate
CID 53474073
N,N-diethyl-2-[4-[(Z)-1-(2-fluorophenyl)-2-pyridin-4-ylethenyl]phenoxy]ethanamine
CID 20836101
N,N-diethyl-2-[4-[(E)-1-(2-fluorophenyl)-2-pyridin-4-ylethenyl]phenoxy]ethanamine
CID 6365146
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-iodophenoxy)ethyl]carbamate
CID 67097763
2-[4-(1,2-diphenylethenyl)phenoxy]ethyl-diethylazanium chloride
CID 53446924
tert-butyl N-[2-[[5-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1,3-dibromoindol-2-yl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate
CID 162711696

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-2-phenyl-1-pyridin-4-ylethenyl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-2-phenyl-1-pyridin-4-ylethenyl]phenoxy]ethyl]carbamate (CID 145199792) is tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-2-phenyl-1-pyridin-4-ylethenyl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-2-phenyl-1-pyridin-4-ylethenyl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-2-phenyl-1-pyridin-4-ylethenyl]phenoxy]ethyl]carbamate is CN(C)C(=O)/C=C/CN(CCOc1ccc(/C(=C\c2ccccc2)c2ccncc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-2-phenyl-1-pyridin-4-ylethenyl]phenoxy]ethyl]carbamate?
The InChIKey is RGOVVOMZTDUTQW-QXYUWCSOSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-32(2,3)39-31(37)35(21-9-12-30(36)34(4)5)22-23-38-28-15-13-26(14-16-28)29(27-17-19-33-20-18-27)24-25-10-7-6-8-11-25/h6-20,24H,21-23H2,1-5H3/b12-9+,29-24+.
What are the key properties of tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-2-phenyl-1-pyridin-4-ylethenyl]phenoxy]ethyl]carbamate?
tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-2-phenyl-1-pyridin-4-ylethenyl]phenoxy]ethyl]carbamate has a molecular weight of 527.67 g/mol, XLogP of 5.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-2-phenyl-1-pyridin-4-ylethenyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 145199792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).