benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate

C20H19NO7 — CID 171889172

IUPACbenzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc2c(c1)C(=O)OC2=O)OCc1ccccc1
InChIInChI=1S/C20H19NO7/c22-16(8-9-21-20(26)27-11-12-4-2-1-3-5-12)17(23)13-6-7-14-15(10-13)19(25)28-18(14)24/h1-7,10,16-17,22-23H,8-9,11H2,(H,21,26)
InChIKeyUIFGMVYDJKQNGW-UHFFFAOYSA-N
MW385.37 g/mol
LogP1.71
Rot. Bonds7

About benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171889172) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate
PubChem CID171889172
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Namebenzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc2c(c1)C(=O)OC2=O)OCc1ccccc1
InChIInChI=1S/C20H19NO7/c22-16(8-9-21-20(26)27-11-12-4-2-1-3-5-12)17(23)13-6-7-14-15(10-13)19(25)28-18(14)24/h1-7,10,16-17,22-23H,8-9,11H2,(H,21,26)
InChIKeyUIFGMVYDJKQNGW-UHFFFAOYSA-N
XLogP1.71
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]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-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887966
benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171889497
benzyl N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888269
benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889475
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid
CID 171888685
benzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888534
benzyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888327
benzyl N-[4-[4-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888820
benzyl N-[3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butyl]carbamate
CID 171889170
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825
benzyl N-[3,4-dihydroxy-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butyl]carbamate
CID 171889208
4-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-(trifluoromethyl)benzoic acid
CID 171889366

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate (CID 171889172) is benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate is O=C(NCCC(O)C(O)c1ccc2c(c1)C(=O)OC2=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is UIFGMVYDJKQNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO7/c22-16(8-9-21-20(26)27-11-12-4-2-1-3-5-12)17(23)13-6-7-14-15(10-13)19(25)28-18(14)24/h1-7,10,16-17,22-23H,8-9,11H2,(H,21,26).
What are the key properties of benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 385.37 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171889172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).