2-[9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-9H-acridin-10-yl]-4-methylsulfonylphenol

C30H29NO7S — CID 118038325

IUPAC2-[9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-9H-acridin-10-yl]-4-methylsulfonylphenol
SMILESCOc1cccc(OC)c1C1c2c(OC)cccc2N(c2cc(S(C)(=O)=O)ccc2O)c2cccc(OC)c21
InChIInChI=1S/C30H29NO7S/c1-35-23-11-6-9-19-27(23)30(29-25(37-3)13-8-14-26(29)38-4)28-20(10-7-12-24(28)36-2)31(19)21-17-18(39(5,33)34)15-16-22(21)32/h6-17,30,32H,1-5H3
InChIKeyDFNAQQPYFJLBET-UHFFFAOYSA-N
MW547.63 g/mol
LogP5.79
Rot. Bonds7

About 2-[9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-9H-acridin-10-yl]-4-methylsulfonylphenol

2-[9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-9H-acridin-10-yl]-4-methylsulfonylphenol (PubChem CID 118038325) has the molecular formula C30H29NO7S and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-[9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-9H-acridin-10-yl]-4-methylsulfonylphenol.

Molecular Properties

Compound Name2-[9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-9H-acridin-10-yl]-4-methylsulfonylphenol
PubChem CID118038325
Molecular FormulaC30H29NO7S
Molecular Weight547.63 g/mol
Exact Mass547.17
IUPAC Name2-[9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-9H-acridin-10-yl]-4-methylsulfonylphenol
SMILESCOc1cccc(OC)c1C1c2c(OC)cccc2N(c2cc(S(C)(=O)=O)ccc2O)c2cccc(OC)c21
InChIInChI=1S/C30H29NO7S/c1-35-23-11-6-9-19-27(23)30(29-25(37-3)13-8-14-26(29)38-4)28-20(10-7-12-24(28)36-2)31(19)21-17-18(39(5,33)34)15-16-22(21)32/h6-17,30,32H,1-5H3
InChIKeyDFNAQQPYFJLBET-UHFFFAOYSA-N
XLogP5.79
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(1R,2S,6S,7S)-4-(2-hydroxy-5-methylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 95065960
2-methoxy-4-(4-methylsulfonylphenyl)phenol
CID 53221054
10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol
CID 132777321
6,10,19-trimethoxy-1-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaen-8-ol
CID 101227702
[4-(2-methoxyphenyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 26534443
methanesulfonic acid;2-methoxyphenol
CID 71332079
1,8-dimethoxy-9-[2-methoxy-6-(methoxymethyl)phenyl]-10-(4-methylphenyl)-9H-acridine;methanol
CID 143203025
(2-methoxyphenyl)-(4-methylsulfonylphenyl)methanone
CID 114962795
(2-methoxy-5-methylsulfonylphenyl)thiourea
CID 87942230
CID 118692692
CID 118692692
1,8-dimethoxy-10-methyl-9-phenyl-9H-acridine;hydrobromide
CID 172854854
N-ethyl-2-methoxy-4-methylsulfonylaniline
CID 170597285

Frequently Asked Questions

What is the IUPAC name of 2-[9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-9H-acridin-10-yl]-4-methylsulfonylphenol?
The IUPAC name of 2-[9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-9H-acridin-10-yl]-4-methylsulfonylphenol (CID 118038325) is 2-[9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-9H-acridin-10-yl]-4-methylsulfonylphenol.
What is the SMILES notation for 2-[9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-9H-acridin-10-yl]-4-methylsulfonylphenol?
The canonical SMILES for 2-[9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-9H-acridin-10-yl]-4-methylsulfonylphenol is COc1cccc(OC)c1C1c2c(OC)cccc2N(c2cc(S(C)(=O)=O)ccc2O)c2cccc(OC)c21.
What is the InChIKey of 2-[9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-9H-acridin-10-yl]-4-methylsulfonylphenol?
The InChIKey is DFNAQQPYFJLBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO7S/c1-35-23-11-6-9-19-27(23)30(29-25(37-3)13-8-14-26(29)38-4)28-20(10-7-12-24(28)36-2)31(19)21-17-18(39(5,33)34)15-16-22(21)32/h6-17,30,32H,1-5H3.
What are the key properties of 2-[9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-9H-acridin-10-yl]-4-methylsulfonylphenol?
2-[9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-9H-acridin-10-yl]-4-methylsulfonylphenol has a molecular weight of 547.63 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-9H-acridin-10-yl]-4-methylsulfonylphenol is sourced from PubChem (CID 118038325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).