benzyl N-[3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate

C18H20BrNO6 — CID 171857238

IUPACbenzyl N-[3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCOc1cc(C(O)C(O)CNC(=O)OCc2ccccc2)c(Br)cc1O
InChIInChI=1S/C18H20BrNO6/c1-25-16-7-12(13(19)8-14(16)21)17(23)15(22)9-20-18(24)26-10-11-5-3-2-4-6-11/h2-8,15,17,21-23H,9-10H2,1H3,(H,20,24)
InChIKeyYKXIOLANBNRBRB-UHFFFAOYSA-N
MW426.26 g/mol
LogP2.48
Rot. Bonds7

About benzyl N-[3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate

benzyl N-[3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171857238) has the molecular formula C18H20BrNO6 and a molecular weight of 426.26 g/mol. Its IUPAC name is benzyl N-[3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID171857238
Molecular FormulaC18H20BrNO6
Molecular Weight426.26 g/mol
Exact Mass425.05
IUPAC Namebenzyl N-[3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCOc1cc(C(O)C(O)CNC(=O)OCc2ccccc2)c(Br)cc1O
InChIInChI=1S/C18H20BrNO6/c1-25-16-7-12(13(19)8-14(16)21)17(23)15(22)9-20-18(24)26-10-11-5-3-2-4-6-11/h2-8,15,17,21-23H,9-10H2,1H3,(H,20,24)
InChIKeyYKXIOLANBNRBRB-UHFFFAOYSA-N
XLogP2.48
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[3-(2-bromo-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857152
benzyl N-[3-(5-amino-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856050
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[2,3-dihydroxy-3-(4-methoxynaphthalen-1-yl)propyl]carbamate
CID 171856731
benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate
CID 171856816
benzyl N-[3-(5-cyano-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856412
benzyl N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857086
benzyl N-[2,3-dihydroxy-3-(5-methoxy-2-methylphenyl)propyl]carbamate
CID 171855851
benzyl N-[3-(3-ethoxy-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857173
benzyl N-[3-(4-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855523
5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171857060
5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid
CID 171856457

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate (CID 171857238) is benzyl N-[3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate is COc1cc(C(O)C(O)CNC(=O)OCc2ccccc2)c(Br)cc1O.
What is the InChIKey of benzyl N-[3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is YKXIOLANBNRBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO6/c1-25-16-7-12(13(19)8-14(16)21)17(23)15(22)9-20-18(24)26-10-11-5-3-2-4-6-11/h2-8,15,17,21-23H,9-10H2,1H3,(H,20,24).
What are the key properties of benzyl N-[3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 426.26 g/mol, XLogP of 2.48, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171857238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).