benzyl N-[3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butyl]carbamate

C22H25NO5 — CID 171889170

IUPACbenzyl N-[3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butyl]carbamate
SMILESO=C1CCc2cc(C(O)C(O)CCNC(=O)OCc3ccccc3)ccc2C1
InChIInChI=1S/C22H25NO5/c24-19-9-8-16-12-18(7-6-17(16)13-19)21(26)20(25)10-11-23-22(27)28-14-15-4-2-1-3-5-15/h1-7,12,20-21,25-26H,8-11,13-14H2,(H,23,27)
InChIKeyAPXVOXVPZVHNMM-UHFFFAOYSA-N
MW383.44 g/mol
LogP2.46
Rot. Bonds7

About benzyl N-[3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butyl]carbamate

benzyl N-[3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butyl]carbamate (PubChem CID 171889170) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is benzyl N-[3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butyl]carbamate
PubChem CID171889170
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namebenzyl N-[3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butyl]carbamate
SMILESO=C1CCc2cc(C(O)C(O)CCNC(=O)OCc3ccccc3)ccc2C1
InChIInChI=1S/C22H25NO5/c24-19-9-8-16-12-18(7-6-17(16)13-19)21(26)20(25)10-11-23-22(27)28-14-15-4-2-1-3-5-15/h1-7,12,20-21,25-26H,8-11,13-14H2,(H,23,27)
InChIKeyAPXVOXVPZVHNMM-UHFFFAOYSA-N
XLogP2.46
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171889172
benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889475
benzyl N-[4-[4-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888820
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-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888534
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid
CID 171888685
benzyl N-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate
CID 171888918
benzyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888327
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butyl]carbamate?
The IUPAC name of benzyl N-[3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butyl]carbamate (CID 171889170) is benzyl N-[3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butyl]carbamate.
What is the SMILES notation for benzyl N-[3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butyl]carbamate?
The canonical SMILES for benzyl N-[3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butyl]carbamate is O=C1CCc2cc(C(O)C(O)CCNC(=O)OCc3ccccc3)ccc2C1.
What is the InChIKey of benzyl N-[3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butyl]carbamate?
The InChIKey is APXVOXVPZVHNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c24-19-9-8-16-12-18(7-6-17(16)13-19)21(26)20(25)10-11-23-22(27)28-14-15-4-2-1-3-5-15/h1-7,12,20-21,25-26H,8-11,13-14H2,(H,23,27).
What are the key properties of benzyl N-[3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butyl]carbamate?
benzyl N-[3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butyl]carbamate has a molecular weight of 383.44 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butyl]carbamate is sourced from PubChem (CID 171889170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).