benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate

C18H19Cl2NO4 — CID 171887986

IUPACbenzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cc(Cl)ccc1Cl)OCc1ccccc1
InChIInChI=1S/C18H19Cl2NO4/c19-13-6-7-15(20)14(10-13)17(23)16(22)8-9-21-18(24)25-11-12-4-2-1-3-5-12/h1-7,10,16-17,22-23H,8-9,11H2,(H,21,24)
InChIKeyGNGQPTXEDSALTG-UHFFFAOYSA-N
MW384.26 g/mol
LogP3.70
Rot. Bonds7

About benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171887986) has the molecular formula C18H19Cl2NO4 and a molecular weight of 384.26 g/mol. Its IUPAC name is benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171887986
Molecular FormulaC18H19Cl2NO4
Molecular Weight384.26 g/mol
Exact Mass383.07
IUPAC Namebenzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cc(Cl)ccc1Cl)OCc1ccccc1
InChIInChI=1S/C18H19Cl2NO4/c19-13-6-7-15(20)14(10-13)17(23)16(22)8-9-21-18(24)25-11-12-4-2-1-3-5-12/h1-7,10,16-17,22-23H,8-9,11H2,(H,21,24)
InChIKeyGNGQPTXEDSALTG-UHFFFAOYSA-N
XLogP3.70
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[4-[5-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888943
benzyl N-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl]carbamate
CID 171888191
benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887900
benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889528
benzyl N-[4-(6-amino-4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888074
benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888251
benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888075
benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate
CID 171888246
4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid
CID 171888884
benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887966
benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887897
benzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889522

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate (CID 171887986) is benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate is O=C(NCCC(O)C(O)c1cc(Cl)ccc1Cl)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is GNGQPTXEDSALTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO4/c19-13-6-7-15(20)14(10-13)17(23)16(22)8-9-21-18(24)25-11-12-4-2-1-3-5-12/h1-7,10,16-17,22-23H,8-9,11H2,(H,21,24).
What are the key properties of benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 384.26 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171887986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).