[4-(hydroxycarbamoyl)phenyl]methyl-(quinolin-4-ylmethyl)carbamic acid

C19H17N3O4 — CID 87545330

IUPAC[4-(hydroxycarbamoyl)phenyl]methyl-(quinolin-4-ylmethyl)carbamic acid
SMILESO=C(NO)c1ccc(CN(Cc2ccnc3ccccc23)C(=O)O)cc1
InChIInChI=1S/C19H17N3O4/c23-18(21-26)14-7-5-13(6-8-14)11-22(19(24)25)12-15-9-10-20-17-4-2-1-3-16(15)17/h1-10,26H,11-12H2,(H,21,23)(H,24,25)
InChIKeyCQPKRCXJGIQVTB-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.03
Rot. Bonds5

About [4-(hydroxycarbamoyl)phenyl]methyl-(quinolin-4-ylmethyl)carbamic acid

[4-(hydroxycarbamoyl)phenyl]methyl-(quinolin-4-ylmethyl)carbamic acid (PubChem CID 87545330) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is [4-(hydroxycarbamoyl)phenyl]methyl-(quinolin-4-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[4-(hydroxycarbamoyl)phenyl]methyl-(quinolin-4-ylmethyl)carbamic acid
PubChem CID87545330
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name[4-(hydroxycarbamoyl)phenyl]methyl-(quinolin-4-ylmethyl)carbamic acid
SMILESO=C(NO)c1ccc(CN(Cc2ccnc3ccccc23)C(=O)O)cc1
InChIInChI=1S/C19H17N3O4/c23-18(21-26)14-7-5-13(6-8-14)11-22(19(24)25)12-15-9-10-20-17-4-2-1-3-16(15)17/h1-10,26H,11-12H2,(H,21,23)(H,24,25)
InChIKeyCQPKRCXJGIQVTB-UHFFFAOYSA-N
XLogP3.03
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxycarbamoyl)phenyl]methyl-(quinolin-4-ylmethyl)carbamic acid?
The IUPAC name of [4-(hydroxycarbamoyl)phenyl]methyl-(quinolin-4-ylmethyl)carbamic acid (CID 87545330) is [4-(hydroxycarbamoyl)phenyl]methyl-(quinolin-4-ylmethyl)carbamic acid.
What is the SMILES notation for [4-(hydroxycarbamoyl)phenyl]methyl-(quinolin-4-ylmethyl)carbamic acid?
The canonical SMILES for [4-(hydroxycarbamoyl)phenyl]methyl-(quinolin-4-ylmethyl)carbamic acid is O=C(NO)c1ccc(CN(Cc2ccnc3ccccc23)C(=O)O)cc1.
What is the InChIKey of [4-(hydroxycarbamoyl)phenyl]methyl-(quinolin-4-ylmethyl)carbamic acid?
The InChIKey is CQPKRCXJGIQVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c23-18(21-26)14-7-5-13(6-8-14)11-22(19(24)25)12-15-9-10-20-17-4-2-1-3-16(15)17/h1-10,26H,11-12H2,(H,21,23)(H,24,25).
What are the key properties of [4-(hydroxycarbamoyl)phenyl]methyl-(quinolin-4-ylmethyl)carbamic acid?
[4-(hydroxycarbamoyl)phenyl]methyl-(quinolin-4-ylmethyl)carbamic acid has a molecular weight of 351.36 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxycarbamoyl)phenyl]methyl-(quinolin-4-ylmethyl)carbamic acid is sourced from PubChem (CID 87545330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).