9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one

C29H26ClNO6 — CID 163114566

IUPAC9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one
SMILESCOc1cc(C)c(-c2nc(C)cc3cc4c(c(O)c23)C(=O)c2c(cc(O)c(Cl)c2O)C4(C)C)c(OC)c1
InChIInChI=1S/C29H26ClNO6/c1-12-7-15(36-5)10-19(37-6)20(12)25-21-14(8-13(2)31-25)9-16-22(26(21)33)27(34)23-17(29(16,3)4)11-18(32)24(30)28(23)35/h7-11,32-33,35H,1-6H3
InChIKeyVRRHYEHJWDKDCI-UHFFFAOYSA-N
MW519.98 g/mol
LogP6.18
Rot. Bonds3

About 9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one

9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one (PubChem CID 163114566) has the molecular formula C29H26ClNO6 and a molecular weight of 519.98 g/mol. Its IUPAC name is 9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one.

Molecular Properties

Compound Name9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one
PubChem CID163114566
Molecular FormulaC29H26ClNO6
Molecular Weight519.98 g/mol
Exact Mass519.14
IUPAC Name9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one
SMILESCOc1cc(C)c(-c2nc(C)cc3cc4c(c(O)c23)C(=O)c2c(cc(O)c(Cl)c2O)C4(C)C)c(OC)c1
InChIInChI=1S/C29H26ClNO6/c1-12-7-15(36-5)10-19(37-6)20(12)25-21-14(8-13(2)31-25)9-16-22(26(21)33)27(34)23-17(29(16,3)4)11-18(32)24(30)28(23)35/h7-11,32-33,35H,1-6H3
InChIKeyVRRHYEHJWDKDCI-UHFFFAOYSA-N
XLogP6.18
TPSA109.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.98
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-12-hydroxy-8,10-dimethoxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one
CID 164613343
1-(2,4-dihydroxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one
CID 163110335
1,3-dichloro-2,4,6,9-tetrahydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-12,12-dimethyltetracen-5-one
CID 154709360
3,10-dichloro-7-(3-chloro-4,6-dihydroxy-2-methylphenyl)-4,6,9-trihydroxy-2-methoxy-12,12-dimethyltetracen-5-one
CID 156580626
10-chloro-7-(2,4-dimethoxy-6-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione
CID 163112488
2-chloro-5-methoxy-3-methylphenol
CID 144544904
4-chloro-6-methyl-2-(2,4,6-trimethoxyphenyl)pyrimidine
CID 43557849
2-bromo-4-(2,4-dimethoxy-6-methylphenyl)-6-methylpyrimidine
CID 116897316
3,13,21-trihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4,6,8,10,17,20(25),21,23,27-undecaene-15,19,26-trione
CID 14605232
3-(3,4-dimethoxyphenyl)-2-hydroxy-6,8-dimethoxy-4,4-dimethylnaphthalen-1-one
CID 14484539
(2S,4S)-2,4,9-trihydroxy-6-methoxy-8-methyl-3,4-dihydro-2H-anthracen-1-one
CID 139590311
9-hydroxy-1-methoxy-3-methyl-6,7-dihydrocyclopenta[g]isoquinolin-8-one
CID 135818772

Frequently Asked Questions

What is the IUPAC name of 9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one?
The IUPAC name of 9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one (CID 163114566) is 9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one.
What is the SMILES notation for 9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one?
The canonical SMILES for 9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one is COc1cc(C)c(-c2nc(C)cc3cc4c(c(O)c23)C(=O)c2c(cc(O)c(Cl)c2O)C4(C)C)c(OC)c1.
What is the InChIKey of 9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one?
The InChIKey is VRRHYEHJWDKDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClNO6/c1-12-7-15(36-5)10-19(37-6)20(12)25-21-14(8-13(2)31-25)9-16-22(26(21)33)27(34)23-17(29(16,3)4)11-18(32)24(30)28(23)35/h7-11,32-33,35H,1-6H3.
What are the key properties of 9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one?
9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one has a molecular weight of 519.98 g/mol, XLogP of 6.18, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one is sourced from PubChem (CID 163114566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).