benzyl N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]carbamate

C20H23NO7 — CID 171857086

IUPACbenzyl N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCOc1cc(C=O)cc(C(O)C(O)CNC(=O)OCc2ccccc2)c1OC
InChIInChI=1S/C20H23NO7/c1-26-17-9-14(11-22)8-15(19(17)27-2)18(24)16(23)10-21-20(25)28-12-13-6-4-3-5-7-13/h3-9,11,16,18,23-24H,10,12H2,1-2H3,(H,21,25)
InChIKeyOJMREDJFNDTHPH-UHFFFAOYSA-N
MW389.40 g/mol
LogP1.84
Rot. Bonds9

About benzyl N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]carbamate

benzyl N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171857086) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is benzyl N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID171857086
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Namebenzyl N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCOc1cc(C=O)cc(C(O)C(O)CNC(=O)OCc2ccccc2)c1OC
InChIInChI=1S/C20H23NO7/c1-26-17-9-14(11-22)8-15(19(17)27-2)18(24)16(23)10-21-20(25)28-12-13-6-4-3-5-7-13/h3-9,11,16,18,23-24H,10,12H2,1-2H3,(H,21,25)
InChIKeyOJMREDJFNDTHPH-UHFFFAOYSA-N
XLogP1.84
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate
CID 171856816
N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831222
benzyl N-[2,3-dihydroxy-3-(4-methoxynaphthalen-1-yl)propyl]carbamate
CID 171856731
benzyl N-[3-(5-amino-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856050
benzyl N-[3-(3-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855860
benzyl N-[3-(2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855539
benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855537
benzyl N-[3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857238
3-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170829175
benzyl N-[3-(5-cyano-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856412
benzyl N-[3-[4-formyl-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856794
benzyl N-(2,3-dihydroxy-3-phenanthren-9-ylpropyl)carbamate
CID 171856946

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]carbamate (CID 171857086) is benzyl N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]carbamate is COc1cc(C=O)cc(C(O)C(O)CNC(=O)OCc2ccccc2)c1OC.
What is the InChIKey of benzyl N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is OJMREDJFNDTHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO7/c1-26-17-9-14(11-22)8-15(19(17)27-2)18(24)16(23)10-21-20(25)28-12-13-6-4-3-5-7-13/h3-9,11,16,18,23-24H,10,12H2,1-2H3,(H,21,25).
What are the key properties of benzyl N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 389.40 g/mol, XLogP of 1.84, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(5-formyl-2,3-dimethoxyphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171857086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).