benzyl-[3-(9-oxononoxy)phenyl]carbamic acid

C23H29NO4 — CID 89266873

IUPACbenzyl-[3-(9-oxononoxy)phenyl]carbamic acid
SMILESO=CCCCCCCCCOc1cccc(N(Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C23H29NO4/c25-16-9-4-2-1-3-5-10-17-28-22-15-11-14-21(18-22)24(23(26)27)19-20-12-7-6-8-13-20/h6-8,11-16,18H,1-5,9-10,17,19H2,(H,26,27)
InChIKeyMCOURYFUIWHOQB-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.68
Rot. Bonds13

About benzyl-[3-(9-oxononoxy)phenyl]carbamic acid

benzyl-[3-(9-oxononoxy)phenyl]carbamic acid (PubChem CID 89266873) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is benzyl-[3-(9-oxononoxy)phenyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[3-(9-oxononoxy)phenyl]carbamic acid
PubChem CID89266873
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Namebenzyl-[3-(9-oxononoxy)phenyl]carbamic acid
SMILESO=CCCCCCCCCOc1cccc(N(Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C23H29NO4/c25-16-9-4-2-1-3-5-10-17-28-22-15-11-14-21(18-22)24(23(26)27)19-20-12-7-6-8-13-20/h6-8,11-16,18H,1-5,9-10,17,19H2,(H,26,27)
InChIKeyMCOURYFUIWHOQB-UHFFFAOYSA-N
XLogP5.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(9-oxononoxy)phenyl] N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-benzylcarbamate
CID 123904766
benzyl-(3-hydroxyphenyl)carbamic acid
CID 71093078
2-amino-N-benzyl-N-[3-[2-(N-methylanilino)-2-oxoethoxy]phenyl]acetamide
CID 10573232
4-(16-oxohexadecoxy)benzoic acid
CID 87286293
[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl-phenylcarbamic acid
CID 118364097
(3-chlorophenyl)methyl-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid
CID 118364082
N-benzyl-N-(5-oxopentyl)acetamide
CID 11586698
2-[N-(carboxymethyl)-3-octadeca-9,12-dienoxyanilino]acetic acid
CID 67847893
N-[3-(bromomethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide
CID 10414650
N-benzyl-2-(3-methylphenoxy)-N-phenylacetamide
CID 112977258
3-(12-oxododecyl)benzoic acid
CID 87632066
2-[3-[benzenesulfonyl(benzyl)amino]phenoxy]acetic acid
CID 54481093

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-(9-oxononoxy)phenyl]carbamic acid?
The IUPAC name of benzyl-[3-(9-oxononoxy)phenyl]carbamic acid (CID 89266873) is benzyl-[3-(9-oxononoxy)phenyl]carbamic acid.
What is the SMILES notation for benzyl-[3-(9-oxononoxy)phenyl]carbamic acid?
The canonical SMILES for benzyl-[3-(9-oxononoxy)phenyl]carbamic acid is O=CCCCCCCCCOc1cccc(N(Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of benzyl-[3-(9-oxononoxy)phenyl]carbamic acid?
The InChIKey is MCOURYFUIWHOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c25-16-9-4-2-1-3-5-10-17-28-22-15-11-14-21(18-22)24(23(26)27)19-20-12-7-6-8-13-20/h6-8,11-16,18H,1-5,9-10,17,19H2,(H,26,27).
What are the key properties of benzyl-[3-(9-oxononoxy)phenyl]carbamic acid?
benzyl-[3-(9-oxononoxy)phenyl]carbamic acid has a molecular weight of 383.49 g/mol, XLogP of 5.68, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-(9-oxononoxy)phenyl]carbamic acid is sourced from PubChem (CID 89266873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).