5-chloro-2-[[6-chloro-3-(2,3,6,7-tetrahydrooxepin-4-yl)quinolin-4-yl]amino]benzoic acid

C22H18Cl2N2O3 — CID 176600709

IUPAC5-chloro-2-[[6-chloro-3-(2,3,6,7-tetrahydrooxepin-4-yl)quinolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Nc1c(C2=CCCOCC2)cnc2ccc(Cl)cc12
InChIInChI=1S/C22H18Cl2N2O3/c23-14-3-5-19-16(10-14)21(18(12-25-19)13-2-1-8-29-9-7-13)26-20-6-4-15(24)11-17(20)22(27)28/h2-6,10-12H,1,7-9H2,(H,25,26)(H,27,28)
InChIKeyCJXWIWDOQQJAME-UHFFFAOYSA-N
MW429.30 g/mol
LogP6.18
Rot. Bonds4

About 5-chloro-2-[[6-chloro-3-(2,3,6,7-tetrahydrooxepin-4-yl)quinolin-4-yl]amino]benzoic acid

5-chloro-2-[[6-chloro-3-(2,3,6,7-tetrahydrooxepin-4-yl)quinolin-4-yl]amino]benzoic acid (PubChem CID 176600709) has the molecular formula C22H18Cl2N2O3 and a molecular weight of 429.30 g/mol. Its IUPAC name is 5-chloro-2-[[6-chloro-3-(2,3,6,7-tetrahydrooxepin-4-yl)quinolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[6-chloro-3-(2,3,6,7-tetrahydrooxepin-4-yl)quinolin-4-yl]amino]benzoic acid
PubChem CID176600709
Molecular FormulaC22H18Cl2N2O3
Molecular Weight429.30 g/mol
Exact Mass428.07
IUPAC Name5-chloro-2-[[6-chloro-3-(2,3,6,7-tetrahydrooxepin-4-yl)quinolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Nc1c(C2=CCCOCC2)cnc2ccc(Cl)cc12
InChIInChI=1S/C22H18Cl2N2O3/c23-14-3-5-19-16(10-14)21(18(12-25-19)13-2-1-8-29-9-7-13)26-20-6-4-15(24)11-17(20)22(27)28/h2-6,10-12H,1,7-9H2,(H,25,26)(H,27,28)
InChIKeyCJXWIWDOQQJAME-UHFFFAOYSA-N
XLogP6.18
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.30
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-chloro-2-[[6-chloro-3-(2,3,6,7-tetrahydrooxepin-4-yl)quinolin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

2-[[6-chloro-3-(3,6-dihydro-2H-pyran-4-yl)quinolin-4-yl]amino]-5-(hydroxymethyl)benzoic acid
CID 176600719
3-chloro-2-[[6-chloro-3-(4,4-difluorocyclohexen-1-yl)quinolin-4-yl]amino]benzoic acid
CID 175880090
[4-(4-borono-2-carboxyanilino)-6-chloroquinolin-3-yl]-morpholin-4-yl-oxidosulfanium
CID 174074768
4-[[6-chloro-3-(oxan-4-yl)quinolin-4-yl]amino]benzoic acid
CID 171781279
6-chloro-4-[4-(dimethylamino)anilino]quinoline-3-carboxylic acid;hydrochloride
CID 20982489
2-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 171781277
3-chloro-2-[[6-chloro-3-(4-hydroxyiminocyclohexyl)quinolin-4-yl]amino]benzoic acid
CID 175880093
4-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-3-propylbenzoic acid
CID 172550818
2-[(6-bromo-3-pyridinyl)amino]-5-chlorobenzoic acid
CID 86657259
2-[(6-bromo-5-methyl-3-pyridinyl)amino]-5-chlorobenzoic acid
CID 86657260
2-[(6-chloro-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-6-methoxybenzoic acid
CID 155235436
[4-(2,4-dichloroanilino)-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53032705

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[6-chloro-3-(2,3,6,7-tetrahydrooxepin-4-yl)quinolin-4-yl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[6-chloro-3-(2,3,6,7-tetrahydrooxepin-4-yl)quinolin-4-yl]amino]benzoic acid (CID 176600709) is 5-chloro-2-[[6-chloro-3-(2,3,6,7-tetrahydrooxepin-4-yl)quinolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[6-chloro-3-(2,3,6,7-tetrahydrooxepin-4-yl)quinolin-4-yl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[6-chloro-3-(2,3,6,7-tetrahydrooxepin-4-yl)quinolin-4-yl]amino]benzoic acid is O=C(O)c1cc(Cl)ccc1Nc1c(C2=CCCOCC2)cnc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-2-[[6-chloro-3-(2,3,6,7-tetrahydrooxepin-4-yl)quinolin-4-yl]amino]benzoic acid?
The InChIKey is CJXWIWDOQQJAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O3/c23-14-3-5-19-16(10-14)21(18(12-25-19)13-2-1-8-29-9-7-13)26-20-6-4-15(24)11-17(20)22(27)28/h2-6,10-12H,1,7-9H2,(H,25,26)(H,27,28).
What are the key properties of 5-chloro-2-[[6-chloro-3-(2,3,6,7-tetrahydrooxepin-4-yl)quinolin-4-yl]amino]benzoic acid?
5-chloro-2-[[6-chloro-3-(2,3,6,7-tetrahydrooxepin-4-yl)quinolin-4-yl]amino]benzoic acid has a molecular weight of 429.30 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[6-chloro-3-(2,3,6,7-tetrahydrooxepin-4-yl)quinolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 176600709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).