methyl 6-[(7-chloroquinolin-2-yl)methoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate

C25H26ClNO4 — CID 10622946

IUPACmethyl 6-[(7-chloroquinolin-2-yl)methoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate
SMILESCOC(=O)C1(C)CCc2c(C)c(OCc3ccc4ccc(Cl)cc4n3)c(C)c(C)c2O1
InChIInChI=1S/C25H26ClNO4/c1-14-15(2)23-20(10-11-25(4,31-23)24(28)29-5)16(3)22(14)30-13-19-9-7-17-6-8-18(26)12-21(17)27-19/h6-9,12H,10-11,13H2,1-5H3
InChIKeyZWBMRJKKXPOSFA-UHFFFAOYSA-N
MW439.94 g/mol
LogP5.65
Rot. Bonds4

About methyl 6-[(7-chloroquinolin-2-yl)methoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate

methyl 6-[(7-chloroquinolin-2-yl)methoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate (PubChem CID 10622946) has the molecular formula C25H26ClNO4 and a molecular weight of 439.94 g/mol. Its IUPAC name is methyl 6-[(7-chloroquinolin-2-yl)methoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(7-chloroquinolin-2-yl)methoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate
PubChem CID10622946
Molecular FormulaC25H26ClNO4
Molecular Weight439.94 g/mol
Exact Mass439.16
IUPAC Namemethyl 6-[(7-chloroquinolin-2-yl)methoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate
SMILESCOC(=O)C1(C)CCc2c(C)c(OCc3ccc4ccc(Cl)cc4n3)c(C)c(C)c2O1
InChIInChI=1S/C25H26ClNO4/c1-14-15(2)23-20(10-11-25(4,31-23)24(28)29-5)16(3)22(14)30-13-19-9-7-17-6-8-18(26)12-21(17)27-19/h6-9,12H,10-11,13H2,1-5H3
InChIKeyZWBMRJKKXPOSFA-UHFFFAOYSA-N
XLogP5.65
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.94
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 6-[(7-chloroquinolin-2-yl)methoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(7-chloroquinolin-2-yl)methoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate?
The IUPAC name of methyl 6-[(7-chloroquinolin-2-yl)methoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate (CID 10622946) is methyl 6-[(7-chloroquinolin-2-yl)methoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate.
What is the SMILES notation for methyl 6-[(7-chloroquinolin-2-yl)methoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate?
The canonical SMILES for methyl 6-[(7-chloroquinolin-2-yl)methoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate is COC(=O)C1(C)CCc2c(C)c(OCc3ccc4ccc(Cl)cc4n3)c(C)c(C)c2O1.
What is the InChIKey of methyl 6-[(7-chloroquinolin-2-yl)methoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate?
The InChIKey is ZWBMRJKKXPOSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO4/c1-14-15(2)23-20(10-11-25(4,31-23)24(28)29-5)16(3)22(14)30-13-19-9-7-17-6-8-18(26)12-21(17)27-19/h6-9,12H,10-11,13H2,1-5H3.
What are the key properties of methyl 6-[(7-chloroquinolin-2-yl)methoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate?
methyl 6-[(7-chloroquinolin-2-yl)methoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate has a molecular weight of 439.94 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(7-chloroquinolin-2-yl)methoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate is sourced from PubChem (CID 10622946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).