benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate

C18H18ClF2NO4 — CID 171888251

IUPACbenzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cc(F)c(Cl)c(F)c1)OCc1ccccc1
InChIInChI=1S/C18H18ClF2NO4/c19-16-13(20)8-12(9-14(16)21)17(24)15(23)6-7-22-18(25)26-10-11-4-2-1-3-5-11/h1-5,8-9,15,17,23-24H,6-7,10H2,(H,22,25)
InChIKeyPWHIGGWTHZKWQK-UHFFFAOYSA-N
MW385.79 g/mol
LogP3.33
Rot. Bonds7

About benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171888251) has the molecular formula C18H18ClF2NO4 and a molecular weight of 385.79 g/mol. Its IUPAC name is benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171888251
Molecular FormulaC18H18ClF2NO4
Molecular Weight385.79 g/mol
Exact Mass385.09
IUPAC Namebenzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cc(F)c(Cl)c(F)c1)OCc1ccccc1
InChIInChI=1S/C18H18ClF2NO4/c19-16-13(20)8-12(9-14(16)21)17(24)15(23)6-7-22-18(25)26-10-11-4-2-1-3-5-11/h1-5,8-9,15,17,23-24H,6-7,10H2,(H,22,25)
InChIKeyPWHIGGWTHZKWQK-UHFFFAOYSA-N
XLogP3.33
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.79
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888386
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-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887966
benzyl N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888269
benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887986
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-(2,3,5-trifluorophenyl)butyl]carbamate
CID 171888246

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate (CID 171888251) is benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate is O=C(NCCC(O)C(O)c1cc(F)c(Cl)c(F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is PWHIGGWTHZKWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2NO4/c19-16-13(20)8-12(9-14(16)21)17(24)15(23)6-7-22-18(25)26-10-11-4-2-1-3-5-11/h1-5,8-9,15,17,23-24H,6-7,10H2,(H,22,25).
What are the key properties of benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 385.79 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171888251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).