2-[(7-chloroquinolin-4-yl)-(oxiran-2-ylmethyl)amino]benzoic acid

C19H15ClN2O3 — CID 88792313

IUPAC2-[(7-chloroquinolin-4-yl)-(oxiran-2-ylmethyl)amino]benzoic acid
SMILESO=C(O)c1ccccc1N(CC1CO1)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C19H15ClN2O3/c20-12-5-6-14-16(9-12)21-8-7-18(14)22(10-13-11-25-13)17-4-2-1-3-15(17)19(23)24/h1-9,13H,10-11H2,(H,23,24)
InChIKeySTJAXZFMUCWFEI-UHFFFAOYSA-N
MW354.79 g/mol
LogP4.12
Rot. Bonds5

About 2-[(7-chloroquinolin-4-yl)-(oxiran-2-ylmethyl)amino]benzoic acid

2-[(7-chloroquinolin-4-yl)-(oxiran-2-ylmethyl)amino]benzoic acid (PubChem CID 88792313) has the molecular formula C19H15ClN2O3 and a molecular weight of 354.79 g/mol. Its IUPAC name is 2-[(7-chloroquinolin-4-yl)-(oxiran-2-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(7-chloroquinolin-4-yl)-(oxiran-2-ylmethyl)amino]benzoic acid
PubChem CID88792313
Molecular FormulaC19H15ClN2O3
Molecular Weight354.79 g/mol
Exact Mass354.08
IUPAC Name2-[(7-chloroquinolin-4-yl)-(oxiran-2-ylmethyl)amino]benzoic acid
SMILESO=C(O)c1ccccc1N(CC1CO1)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C19H15ClN2O3/c20-12-5-6-14-16(9-12)21-8-7-18(14)22(10-13-11-25-13)17-4-2-1-3-15(17)19(23)24/h1-9,13H,10-11H2,(H,23,24)
InChIKeySTJAXZFMUCWFEI-UHFFFAOYSA-N
XLogP4.12
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[ethyl-[7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 152740170
N',N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine
CID 57117786
6-(7-chloroquinolin-4-yl)oxynaphthalene-1-carboxylic acid
CID 59590548
2-[butan-2-yl-(7-chloroquinolin-4-yl)amino]acetic acid
CID 60840202
7-chloro-N-ethyl-N-methylquinolin-4-amine
CID 123939218
2-[(7-chloroquinolin-4-yl)-methylamino]ethanol
CID 60631611
N-[2-[2-[acetyl-(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethyl]-N-(7-methylquinolin-4-yl)acetamide
CID 161124941
2-(7-chloroquinolin-4-yl)-2-cyclopropylacetic acid
CID 82666232
N-(3-aminopropyl)-N-(7-chloroquinolin-4-yl)-2-cyclohexylbenzenecarbothioamide
CID 87205562
1-(7-chloroquinolin-4-yl)propan-1-one
CID 139684148
1-[(7-chloroquinolin-4-yl)-methylamino]propan-2-ol
CID 55061126
(7-chloroquinolin-4-yl) N-methyl-N-phenylcarbamate
CID 749790

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloroquinolin-4-yl)-(oxiran-2-ylmethyl)amino]benzoic acid?
The IUPAC name of 2-[(7-chloroquinolin-4-yl)-(oxiran-2-ylmethyl)amino]benzoic acid (CID 88792313) is 2-[(7-chloroquinolin-4-yl)-(oxiran-2-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 2-[(7-chloroquinolin-4-yl)-(oxiran-2-ylmethyl)amino]benzoic acid?
The canonical SMILES for 2-[(7-chloroquinolin-4-yl)-(oxiran-2-ylmethyl)amino]benzoic acid is O=C(O)c1ccccc1N(CC1CO1)c1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-[(7-chloroquinolin-4-yl)-(oxiran-2-ylmethyl)amino]benzoic acid?
The InChIKey is STJAXZFMUCWFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3/c20-12-5-6-14-16(9-12)21-8-7-18(14)22(10-13-11-25-13)17-4-2-1-3-15(17)19(23)24/h1-9,13H,10-11H2,(H,23,24).
What are the key properties of 2-[(7-chloroquinolin-4-yl)-(oxiran-2-ylmethyl)amino]benzoic acid?
2-[(7-chloroquinolin-4-yl)-(oxiran-2-ylmethyl)amino]benzoic acid has a molecular weight of 354.79 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloroquinolin-4-yl)-(oxiran-2-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 88792313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).