benzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate

C17H16ClF2NO4 — CID 171855742

IUPACbenzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1ccc(F)c(Cl)c1F)OCc1ccccc1
InChIInChI=1S/C17H16ClF2NO4/c18-14-12(19)7-6-11(15(14)20)16(23)13(22)8-21-17(24)25-9-10-4-2-1-3-5-10/h1-7,13,16,22-23H,8-9H2,(H,21,24)
InChIKeyMBONSGKRWJXRBZ-UHFFFAOYSA-N
MW371.77 g/mol
LogP2.94
Rot. Bonds6

About benzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate

benzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171855742) has the molecular formula C17H16ClF2NO4 and a molecular weight of 371.77 g/mol. Its IUPAC name is benzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID171855742
Molecular FormulaC17H16ClF2NO4
Molecular Weight371.77 g/mol
Exact Mass371.07
IUPAC Namebenzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1ccc(F)c(Cl)c1F)OCc1ccccc1
InChIInChI=1S/C17H16ClF2NO4/c18-14-12(19)7-6-11(15(14)20)16(23)13(22)8-21-17(24)25-9-10-4-2-1-3-5-10/h1-7,13,16,22-23H,8-9H2,(H,21,24)
InChIKeyMBONSGKRWJXRBZ-UHFFFAOYSA-N
XLogP2.94
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.77
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[3-(4-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855523
2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid
CID 171856466
benzyl N-[3-(2-fluoro-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857228
3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid
CID 171856190
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856446
benzyl N-[3-[2-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171857175
benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888276
benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857226
benzyl N-[3-(3-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855844
benzyl N-[3-(2-amino-5-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171855626
benzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171856690

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate (CID 171855742) is benzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate is O=C(NCC(O)C(O)c1ccc(F)c(Cl)c1F)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is MBONSGKRWJXRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2NO4/c18-14-12(19)7-6-11(15(14)20)16(23)13(22)8-21-17(24)25-9-10-4-2-1-3-5-10/h1-7,13,16,22-23H,8-9H2,(H,21,24).
What are the key properties of benzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 371.77 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171855742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).