2,3-dihydroxypropyl 4-[(7-chloroquinolin-4-yl)amino]benzoate

C19H17ClN2O4 — CID 13019126

IUPAC2,3-dihydroxypropyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
SMILESO=C(OCC(O)CO)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C19H17ClN2O4/c20-13-3-6-16-17(7-8-21-18(16)9-13)22-14-4-1-12(2-5-14)19(25)26-11-15(24)10-23/h1-9,15,23-24H,10-11H2,(H,21,22)
InChIKeyOKHMAUTUPYNNHW-UHFFFAOYSA-N
MW372.81 g/mol
LogP3.14
Rot. Bonds6

About 2,3-dihydroxypropyl 4-[(7-chloroquinolin-4-yl)amino]benzoate

2,3-dihydroxypropyl 4-[(7-chloroquinolin-4-yl)amino]benzoate (PubChem CID 13019126) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 4-[(7-chloroquinolin-4-yl)amino]benzoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
PubChem CID13019126
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name2,3-dihydroxypropyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
SMILESO=C(OCC(O)CO)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C19H17ClN2O4/c20-13-3-6-16-17(7-8-21-18(16)9-13)22-14-4-1-12(2-5-14)19(25)26-11-15(24)10-23/h1-9,15,23-24H,10-11H2,(H,21,22)
InChIKeyOKHMAUTUPYNNHW-UHFFFAOYSA-N
XLogP3.14
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
CID 54005492
2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 174805868
4-[4-[(7-chloroquinolin-4-yl)amino]phenyl]benzoic acid
CID 24757093
2-amino-3-[4-[(7-chloroquinolin-4-yl)amino]phenyl]propanoic acid
CID 67359465
acetyl fluoride;7-chloro-N-(4-fluorophenyl)quinolin-4-amine
CID 144507995
methyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate
CID 172907299
7-chloro-N-(4-methoxyphenyl)quinolin-4-amine;ethane
CID 153341767
2-[(7-chloroquinolin-4-yl)amino]-3-(2,3-dihydroxypropyl)benzoic acid
CID 162514907
methyl 4-[(7-bromoquinolin-4-yl)amino]benzoate
CID 50877245
methyl 4-[(7-ethoxyquinolin-4-yl)amino]benzoate
CID 66487273
7-chloro-N-[4-(trifluoromethyl)phenyl]quinolin-4-amine;hydrochloride
CID 171931176
2-[(7-chloroquinolin-4-yl)amino]-3-methoxypropan-1-ol
CID 114094467

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 4-[(7-chloroquinolin-4-yl)amino]benzoate?
The IUPAC name of 2,3-dihydroxypropyl 4-[(7-chloroquinolin-4-yl)amino]benzoate (CID 13019126) is 2,3-dihydroxypropyl 4-[(7-chloroquinolin-4-yl)amino]benzoate.
What is the SMILES notation for 2,3-dihydroxypropyl 4-[(7-chloroquinolin-4-yl)amino]benzoate?
The canonical SMILES for 2,3-dihydroxypropyl 4-[(7-chloroquinolin-4-yl)amino]benzoate is O=C(OCC(O)CO)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1.
What is the InChIKey of 2,3-dihydroxypropyl 4-[(7-chloroquinolin-4-yl)amino]benzoate?
The InChIKey is OKHMAUTUPYNNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c20-13-3-6-16-17(7-8-21-18(16)9-13)22-14-4-1-12(2-5-14)19(25)26-11-15(24)10-23/h1-9,15,23-24H,10-11H2,(H,21,22).
What are the key properties of 2,3-dihydroxypropyl 4-[(7-chloroquinolin-4-yl)amino]benzoate?
2,3-dihydroxypropyl 4-[(7-chloroquinolin-4-yl)amino]benzoate has a molecular weight of 372.81 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 4-[(7-chloroquinolin-4-yl)amino]benzoate is sourced from PubChem (CID 13019126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).