6-[4-[(4-carboxyphenyl)carbamoyloxymethyl]imidazol-1-yl]-7-chloro-2-oxo-1H-quinoline-3-carboxylic acid

C22H15ClN4O7 — CID 18536732

IUPAC6-[4-[(4-carboxyphenyl)carbamoyloxymethyl]imidazol-1-yl]-7-chloro-2-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)OCc1cn(-c2cc3cc(C(=O)O)c(=O)[nH]c3cc2Cl)cn1
InChIInChI=1S/C22H15ClN4O7/c23-16-7-17-12(5-15(21(31)32)19(28)26-17)6-18(16)27-8-14(24-10-27)9-34-22(33)25-13-3-1-11(2-4-13)20(29)30/h1-8,10H,9H2,(H,25,33)(H,26,28)(H,29,30)(H,31,32)
InChIKeyANLBOGPPGZVQIT-UHFFFAOYSA-N
MW482.84 g/mol
LogP3.51
Rot. Bonds6

About 6-[4-[(4-carboxyphenyl)carbamoyloxymethyl]imidazol-1-yl]-7-chloro-2-oxo-1H-quinoline-3-carboxylic acid

6-[4-[(4-carboxyphenyl)carbamoyloxymethyl]imidazol-1-yl]-7-chloro-2-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 18536732) has the molecular formula C22H15ClN4O7 and a molecular weight of 482.84 g/mol. Its IUPAC name is 6-[4-[(4-carboxyphenyl)carbamoyloxymethyl]imidazol-1-yl]-7-chloro-2-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(4-carboxyphenyl)carbamoyloxymethyl]imidazol-1-yl]-7-chloro-2-oxo-1H-quinoline-3-carboxylic acid
PubChem CID18536732
Molecular FormulaC22H15ClN4O7
Molecular Weight482.84 g/mol
Exact Mass482.06
IUPAC Name6-[4-[(4-carboxyphenyl)carbamoyloxymethyl]imidazol-1-yl]-7-chloro-2-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)OCc1cn(-c2cc3cc(C(=O)O)c(=O)[nH]c3cc2Cl)cn1
InChIInChI=1S/C22H15ClN4O7/c23-16-7-17-12(5-15(21(31)32)19(28)26-17)6-18(16)27-8-14(24-10-27)9-34-22(33)25-13-3-1-11(2-4-13)20(29)30/h1-8,10H,9H2,(H,25,33)(H,26,28)(H,29,30)(H,31,32)
InChIKeyANLBOGPPGZVQIT-UHFFFAOYSA-N
XLogP3.51
TPSA163.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.84
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-carboxyphenyl)carbamoyloxymethyl]imidazol-1-yl]-7-chloro-2-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-[4-[(4-carboxyphenyl)carbamoyloxymethyl]imidazol-1-yl]-7-chloro-2-oxo-1H-quinoline-3-carboxylic acid (CID 18536732) is 6-[4-[(4-carboxyphenyl)carbamoyloxymethyl]imidazol-1-yl]-7-chloro-2-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-[4-[(4-carboxyphenyl)carbamoyloxymethyl]imidazol-1-yl]-7-chloro-2-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-[4-[(4-carboxyphenyl)carbamoyloxymethyl]imidazol-1-yl]-7-chloro-2-oxo-1H-quinoline-3-carboxylic acid is O=C(Nc1ccc(C(=O)O)cc1)OCc1cn(-c2cc3cc(C(=O)O)c(=O)[nH]c3cc2Cl)cn1.
What is the InChIKey of 6-[4-[(4-carboxyphenyl)carbamoyloxymethyl]imidazol-1-yl]-7-chloro-2-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is ANLBOGPPGZVQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O7/c23-16-7-17-12(5-15(21(31)32)19(28)26-17)6-18(16)27-8-14(24-10-27)9-34-22(33)25-13-3-1-11(2-4-13)20(29)30/h1-8,10H,9H2,(H,25,33)(H,26,28)(H,29,30)(H,31,32).
What are the key properties of 6-[4-[(4-carboxyphenyl)carbamoyloxymethyl]imidazol-1-yl]-7-chloro-2-oxo-1H-quinoline-3-carboxylic acid?
6-[4-[(4-carboxyphenyl)carbamoyloxymethyl]imidazol-1-yl]-7-chloro-2-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 482.84 g/mol, XLogP of 3.51, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-carboxyphenyl)carbamoyloxymethyl]imidazol-1-yl]-7-chloro-2-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 18536732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).