4-[[6-[benzyl(iodo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid

C25H19IN2O4 — CID 90692460

IUPAC4-[[6-[benzyl(iodo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2cc3cc(C(=O)N(I)Cc4ccccc4)ccc3[nH]c2=O)cc1
InChIInChI=1S/C25H19IN2O4/c26-28(15-17-4-2-1-3-5-17)24(30)19-10-11-22-20(13-19)14-21(23(29)27-22)12-16-6-8-18(9-7-16)25(31)32/h1-11,13-14H,12,15H2,(H,27,29)(H,31,32)
InChIKeyMZNMMDBEPURXSF-UHFFFAOYSA-N
MW538.34 g/mol
LogP4.81
Rot. Bonds6

About 4-[[6-[benzyl(iodo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid

4-[[6-[benzyl(iodo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid (PubChem CID 90692460) has the molecular formula C25H19IN2O4 and a molecular weight of 538.34 g/mol. Its IUPAC name is 4-[[6-[benzyl(iodo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[benzyl(iodo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid
PubChem CID90692460
Molecular FormulaC25H19IN2O4
Molecular Weight538.34 g/mol
Exact Mass538.04
IUPAC Name4-[[6-[benzyl(iodo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2cc3cc(C(=O)N(I)Cc4ccccc4)ccc3[nH]c2=O)cc1
InChIInChI=1S/C25H19IN2O4/c26-28(15-17-4-2-1-3-5-17)24(30)19-10-11-22-20(13-19)14-21(23(29)27-22)12-16-6-8-18(9-7-16)25(31)32/h1-11,13-14H,12,15H2,(H,27,29)(H,31,32)
InChIKeyMZNMMDBEPURXSF-UHFFFAOYSA-N
XLogP4.81
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.34
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

4-[[6-[benzyl(sulfo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid
CID 91340049
2-(3-benzyl-2-oxo-1H-quinolin-6-yl)-N-propan-2-ylacetamide
CID 110675682
N-benzyl-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 858516
N-[(4-chlorophenyl)methyl]-N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 3193943
N-benzyl-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-1-carboxamide
CID 1459301
3-ethyl-2-oxo-1H-quinoline-7-carboxylic acid
CID 59474824
4-(dibenzylcarbamoyl)benzoic acid
CID 67563328
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1459110
N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)acetamide
CID 858519
N-benzyl-6-bromo-N-methyl-2-oxo-1H-quinoline-3-carboxamide
CID 110296006
3-benzyl-1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1374744
N-benzyl-2-methyl-N-[(2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 2038527

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[benzyl(iodo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-[benzyl(iodo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid (CID 90692460) is 4-[[6-[benzyl(iodo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-[benzyl(iodo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-[benzyl(iodo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(Cc2cc3cc(C(=O)N(I)Cc4ccccc4)ccc3[nH]c2=O)cc1.
What is the InChIKey of 4-[[6-[benzyl(iodo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid?
The InChIKey is MZNMMDBEPURXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19IN2O4/c26-28(15-17-4-2-1-3-5-17)24(30)19-10-11-22-20(13-19)14-21(23(29)27-22)12-16-6-8-18(9-7-16)25(31)32/h1-11,13-14H,12,15H2,(H,27,29)(H,31,32).
What are the key properties of 4-[[6-[benzyl(iodo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid?
4-[[6-[benzyl(iodo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid has a molecular weight of 538.34 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[benzyl(iodo)carbamoyl]-2-oxo-1H-quinolin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 90692460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).