benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate

C18H19F2NO5 — CID 171888386

IUPACbenzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cc(F)c(O)c(F)c1)OCc1ccccc1
InChIInChI=1S/C18H19F2NO5/c19-13-8-12(9-14(20)17(13)24)16(23)15(22)6-7-21-18(25)26-10-11-4-2-1-3-5-11/h1-5,8-9,15-16,22-24H,6-7,10H2,(H,21,25)
InChIKeyWVLCHCMLKKPZGR-UHFFFAOYSA-N
MW367.35 g/mol
LogP2.38
Rot. Bonds7

About benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171888386) has the molecular formula C18H19F2NO5 and a molecular weight of 367.35 g/mol. Its IUPAC name is benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171888386
Molecular FormulaC18H19F2NO5
Molecular Weight367.35 g/mol
Exact Mass367.12
IUPAC Namebenzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cc(F)c(O)c(F)c1)OCc1ccccc1
InChIInChI=1S/C18H19F2NO5/c19-13-8-12(9-14(20)17(13)24)16(23)15(22)6-7-21-18(25)26-10-11-4-2-1-3-5-11/h1-5,8-9,15-16,22-24H,6-7,10H2,(H,21,25)
InChIKeyWVLCHCMLKKPZGR-UHFFFAOYSA-N
XLogP2.38
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888251
benzyl N-[4-[4-(chloromethyl)-3-fluorophenyl]-3,4-dihydroxybutyl]carbamate
CID 171888275
benzyl N-[4-[3-fluoro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888345
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid
CID 171888685
benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887865
benzyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888327
benzyl N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888269
benzyl N-[4-(6-cyano-5-fluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888391
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825
benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
CID 171887887
benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate
CID 171888246
benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889475

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate (CID 171888386) is benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate is O=C(NCCC(O)C(O)c1cc(F)c(O)c(F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is WVLCHCMLKKPZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO5/c19-13-8-12(9-14(20)17(13)24)16(23)15(22)6-7-21-18(25)26-10-11-4-2-1-3-5-11/h1-5,8-9,15-16,22-24H,6-7,10H2,(H,21,25).
What are the key properties of benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 367.35 g/mol, XLogP of 2.38, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171888386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).