tert-butyl N-[4-[(1E,3E)-4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]phenyl]carbamate

C22H22N2O3 — CID 143003672

IUPACtert-butyl N-[4-[(1E,3E)-4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(/C=C/C=C/c2nc3ccccc3o2)cc1
InChIInChI=1S/C22H22N2O3/c1-22(2,3)27-21(25)23-17-14-12-16(13-15-17)8-4-7-11-20-24-18-9-5-6-10-19(18)26-20/h4-15H,1-3H3,(H,23,25)/b8-4+,11-7+
InChIKeyITDZIYLPGUSBFN-RIALUSDFSA-N
MW362.43 g/mol
LogP5.90
Rot. Bonds4

About tert-butyl N-[4-[(1E,3E)-4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]phenyl]carbamate

tert-butyl N-[4-[(1E,3E)-4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]phenyl]carbamate (PubChem CID 143003672) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl N-[4-[(1E,3E)-4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1E,3E)-4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]phenyl]carbamate
PubChem CID143003672
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Nametert-butyl N-[4-[(1E,3E)-4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(/C=C/C=C/c2nc3ccccc3o2)cc1
InChIInChI=1S/C22H22N2O3/c1-22(2,3)27-21(25)23-17-14-12-16(13-15-17)8-4-7-11-20-24-18-9-5-6-10-19(18)26-20/h4-15H,1-3H3,(H,23,25)/b8-4+,11-7+
InChIKeyITDZIYLPGUSBFN-RIALUSDFSA-N
XLogP5.90
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate
CID 72690817
tert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate
CID 58473861
2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole
CID 155553595
tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-cyclopropylpropyl]carbamate
CID 72690787
tert-butyl N-(2-methyl-1,3-benzoxazol-5-yl)carbamate
CID 65142575
tert-butyl N-[4-[(1E,6E)-7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]carbamate
CID 68551182
N-[4-[(E)-2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]phenyl]acetamide
CID 8860520
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056591
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058394
tert-butyl N-[4-(5-methylfuro[3,2-b]pyridin-2-yl)phenyl]carbamate
CID 142520421
tert-butyl N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamate
CID 166446222

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1E,3E)-4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1E,3E)-4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]phenyl]carbamate (CID 143003672) is tert-butyl N-[4-[(1E,3E)-4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1E,3E)-4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1E,3E)-4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(/C=C/C=C/c2nc3ccccc3o2)cc1.
What is the InChIKey of tert-butyl N-[4-[(1E,3E)-4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]phenyl]carbamate?
The InChIKey is ITDZIYLPGUSBFN-RIALUSDFSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-22(2,3)27-21(25)23-17-14-12-16(13-15-17)8-4-7-11-20-24-18-9-5-6-10-19(18)26-20/h4-15H,1-3H3,(H,23,25)/b8-4+,11-7+.
What are the key properties of tert-butyl N-[4-[(1E,3E)-4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]phenyl]carbamate?
tert-butyl N-[4-[(1E,3E)-4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]phenyl]carbamate has a molecular weight of 362.43 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1E,3E)-4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]phenyl]carbamate is sourced from PubChem (CID 143003672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).