benzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate

C17H17NO4 — CID 169472876

IUPACbenzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1cc(O)ccc1O)OCc1ccccc1
InChIInChI=1S/C17H17NO4/c19-15-8-9-16(20)14(11-15)7-4-10-18-17(21)22-12-13-5-2-1-3-6-13/h1-9,11,19-20H,10,12H2,(H,18,21)
InChIKeySUFLIMZICKRPNX-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.04
Rot. Bonds5

About benzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate

benzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate (PubChem CID 169472876) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is benzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate
PubChem CID169472876
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namebenzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1cc(O)ccc1O)OCc1ccccc1
InChIInChI=1S/C17H17NO4/c19-15-8-9-16(20)14(11-15)7-4-10-18-17(21)22-12-13-5-2-1-3-6-13/h1-9,11,19-20H,10,12H2,(H,18,21)
InChIKeySUFLIMZICKRPNX-UHFFFAOYSA-N
XLogP3.04
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-hydroxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate
CID 169472193
benzyl N-[3-(4-hydroxy-2-nitrophenyl)prop-2-enyl]carbamate
CID 169472086
benzyl N-[3-(2-sulfamoylphenyl)prop-2-enyl]carbamate
CID 169472018
benzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169472663
benzyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169472662
benzyl N-[3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471444
benzyl N-[3-(2-ethylphenyl)prop-2-enyl]carbamate
CID 169471140
benzyl N-(3-naphthalen-1-ylprop-2-enyl)carbamate
CID 169471773
benzyl N-[3-[2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471204
benzyl N-[3-(2,4-difluorophenyl)prop-2-enyl]carbamate
CID 169471158
benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
CID 170493606
benzyl N-[3-(6-chloro-3-hydroxy-2-pyridinyl)prop-2-enyl]carbamate
CID 169472695

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate (CID 169472876) is benzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate is O=C(NCC=Cc1cc(O)ccc1O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate?
The InChIKey is SUFLIMZICKRPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c19-15-8-9-16(20)14(11-15)7-4-10-18-17(21)22-12-13-5-2-1-3-6-13/h1-9,11,19-20H,10,12H2,(H,18,21).
What are the key properties of benzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate?
benzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate has a molecular weight of 299.33 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169472876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).