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

C17H18ClNO5 — CID 171857226

IUPACbenzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1cccc(Cl)c1O)OCc1ccccc1
InChIInChI=1S/C17H18ClNO5/c18-13-8-4-7-12(15(13)21)16(22)14(20)9-19-17(23)24-10-11-5-2-1-3-6-11/h1-8,14,16,20-22H,9-10H2,(H,19,23)
InChIKeyYZBAINQCJWXKTG-UHFFFAOYSA-N
MW351.79 g/mol
LogP2.37
Rot. Bonds6

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

benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171857226) has the molecular formula C17H18ClNO5 and a molecular weight of 351.79 g/mol. Its IUPAC name is benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID171857226
Molecular FormulaC17H18ClNO5
Molecular Weight351.79 g/mol
Exact Mass351.09
IUPAC Namebenzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1cccc(Cl)c1O)OCc1ccccc1
InChIInChI=1S/C17H18ClNO5/c18-13-8-4-7-12(15(13)21)16(22)14(20)9-19-17(23)24-10-11-5-2-1-3-6-11/h1-8,14,16,20-22H,9-10H2,(H,19,23)
InChIKeyYZBAINQCJWXKTG-UHFFFAOYSA-N
XLogP2.37
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[3-(4-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855523
benzyl N-[3-[2-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171857175
benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate
CID 171856199
benzyl N-[3-(2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855539
3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid
CID 171856190
2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid
CID 171856466
benzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888220
benzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171856690
benzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171855742
benzyl N-[3-(5-amino-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856050
benzyl N-[3-(2,3-dioxo-1H-indol-7-yl)-2,3-dihydroxypropyl]carbamate
CID 171856702

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate (CID 171857226) is benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate is O=C(NCC(O)C(O)c1cccc(Cl)c1O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is YZBAINQCJWXKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO5/c18-13-8-4-7-12(15(13)21)16(22)14(20)9-19-17(23)24-10-11-5-2-1-3-6-11/h1-8,14,16,20-22H,9-10H2,(H,19,23).
What are the key properties of benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 351.79 g/mol, XLogP of 2.37, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171857226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).