benzyl N-[4-(5-tert-butyl-2-hydroxyphenyl)but-3-enyl]carbamate

C22H27NO3 — CID 170494610

IUPACbenzyl N-[4-(5-tert-butyl-2-hydroxyphenyl)but-3-enyl]carbamate
SMILESCC(C)(C)c1ccc(O)c(C=CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C22H27NO3/c1-22(2,3)19-12-13-20(24)18(15-19)11-7-8-14-23-21(25)26-16-17-9-5-4-6-10-17/h4-7,9-13,15,24H,8,14,16H2,1-3H3,(H,23,25)
InChIKeyZTYWVGOPYOWKHW-UHFFFAOYSA-N
MW353.46 g/mol
LogP5.02
Rot. Bonds6

About benzyl N-[4-(5-tert-butyl-2-hydroxyphenyl)but-3-enyl]carbamate

benzyl N-[4-(5-tert-butyl-2-hydroxyphenyl)but-3-enyl]carbamate (PubChem CID 170494610) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is benzyl N-[4-(5-tert-butyl-2-hydroxyphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(5-tert-butyl-2-hydroxyphenyl)but-3-enyl]carbamate
PubChem CID170494610
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Namebenzyl N-[4-(5-tert-butyl-2-hydroxyphenyl)but-3-enyl]carbamate
SMILESCC(C)(C)c1ccc(O)c(C=CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C22H27NO3/c1-22(2,3)19-12-13-20(24)18(15-19)11-7-8-14-23-21(25)26-16-17-9-5-4-6-10-17/h4-7,9-13,15,24H,8,14,16H2,1-3H3,(H,23,25)
InChIKeyZTYWVGOPYOWKHW-UHFFFAOYSA-N
XLogP5.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
CID 170493606
2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid
CID 170494879
3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494550
benzyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170495162
benzyl N-[4-(2-chloro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170493609
benzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate
CID 169472876
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494375
benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate
CID 170494360
3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate
CID 170494367
benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate
CID 170493744

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(5-tert-butyl-2-hydroxyphenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(5-tert-butyl-2-hydroxyphenyl)but-3-enyl]carbamate (CID 170494610) is benzyl N-[4-(5-tert-butyl-2-hydroxyphenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(5-tert-butyl-2-hydroxyphenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(5-tert-butyl-2-hydroxyphenyl)but-3-enyl]carbamate is CC(C)(C)c1ccc(O)c(C=CCCNC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[4-(5-tert-butyl-2-hydroxyphenyl)but-3-enyl]carbamate?
The InChIKey is ZTYWVGOPYOWKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-22(2,3)19-12-13-20(24)18(15-19)11-7-8-14-23-21(25)26-16-17-9-5-4-6-10-17/h4-7,9-13,15,24H,8,14,16H2,1-3H3,(H,23,25).
What are the key properties of benzyl N-[4-(5-tert-butyl-2-hydroxyphenyl)but-3-enyl]carbamate?
benzyl N-[4-(5-tert-butyl-2-hydroxyphenyl)but-3-enyl]carbamate has a molecular weight of 353.46 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(5-tert-butyl-2-hydroxyphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170494610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).