(6,7-dimethoxy-3-methoxycarbonyl-9,10-dihydrophenanthren-2-yl)oxythallium

C18H17O5Tl — CID 144556859

IUPAC(6,7-dimethoxy-3-methoxycarbonyl-9,10-dihydrophenanthren-2-yl)oxythallium
SMILESCOC(=O)c1cc2c(cc1O[Tl])CCc1cc(OC)c(OC)cc1-2
InChIInChI=1S/C18H18O5.Tl/c1-21-16-7-11-5-4-10-6-15(19)14(18(20)23-3)8-12(10)13(11)9-17(16)22-2;/h6-9,19H,4-5H2,1-3H3;/q;+1/p-1
InChIKeyXOGSXISRLUDRHY-UHFFFAOYSA-M
MW517.71 g/mol
LogP2.72
Rot. Bonds4

About (6,7-dimethoxy-3-methoxycarbonyl-9,10-dihydrophenanthren-2-yl)oxythallium

(6,7-dimethoxy-3-methoxycarbonyl-9,10-dihydrophenanthren-2-yl)oxythallium (PubChem CID 144556859) has the molecular formula C18H17O5Tl and a molecular weight of 517.71 g/mol. Its IUPAC name is (6,7-dimethoxy-3-methoxycarbonyl-9,10-dihydrophenanthren-2-yl)oxythallium.

Molecular Properties

Compound Name(6,7-dimethoxy-3-methoxycarbonyl-9,10-dihydrophenanthren-2-yl)oxythallium
PubChem CID144556859
Molecular FormulaC18H17O5Tl
Molecular Weight517.71 g/mol
Exact Mass518.08
IUPAC Name(6,7-dimethoxy-3-methoxycarbonyl-9,10-dihydrophenanthren-2-yl)oxythallium
SMILESCOC(=O)c1cc2c(cc1O[Tl])CCc1cc(OC)c(OC)cc1-2
InChIInChI=1S/C18H18O5.Tl/c1-21-16-7-11-5-4-10-6-15(19)14(18(20)23-3)8-12(10)13(11)9-17(16)22-2;/h6-9,19H,4-5H2,1-3H3;/q;+1/p-1
InChIKeyXOGSXISRLUDRHY-UHFFFAOYSA-M
XLogP2.72
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.71
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-hydroxy-6,7-dimethoxy-9,10-dihydrophenanthrene-3-carboxylate
CID 89464855
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
methyl 2,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxylate
CID 13031019
methyl 2-hydroxy-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxylate
CID 89464599
dimethyl 6,7-dimethoxynaphthalene-2,3-dicarboxylate
CID 10494700
methyl 3-(3,5-dimethylphenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
CID 89464199
4,5-dimethoxy-2-methoxycarbonylbenzoic acid
CID 23423205
methyl 4,5-diiodo-2-methoxybenzoate
CID 130877100
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
methyl 6-methoxy-1,4-dihydroquinoline-7-carboxylate
CID 141187730
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
2-(8,9-dimethoxy-3-oxo-5,6-dihydrobenzo[h]cinnolin-2-yl)acetic acid
CID 10757760

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3-methoxycarbonyl-9,10-dihydrophenanthren-2-yl)oxythallium?
The IUPAC name of (6,7-dimethoxy-3-methoxycarbonyl-9,10-dihydrophenanthren-2-yl)oxythallium (CID 144556859) is (6,7-dimethoxy-3-methoxycarbonyl-9,10-dihydrophenanthren-2-yl)oxythallium.
What is the SMILES notation for (6,7-dimethoxy-3-methoxycarbonyl-9,10-dihydrophenanthren-2-yl)oxythallium?
The canonical SMILES for (6,7-dimethoxy-3-methoxycarbonyl-9,10-dihydrophenanthren-2-yl)oxythallium is COC(=O)c1cc2c(cc1O[Tl])CCc1cc(OC)c(OC)cc1-2.
What is the InChIKey of (6,7-dimethoxy-3-methoxycarbonyl-9,10-dihydrophenanthren-2-yl)oxythallium?
The InChIKey is XOGSXISRLUDRHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18O5.Tl/c1-21-16-7-11-5-4-10-6-15(19)14(18(20)23-3)8-12(10)13(11)9-17(16)22-2;/h6-9,19H,4-5H2,1-3H3;/q;+1/p-1.
What are the key properties of (6,7-dimethoxy-3-methoxycarbonyl-9,10-dihydrophenanthren-2-yl)oxythallium?
(6,7-dimethoxy-3-methoxycarbonyl-9,10-dihydrophenanthren-2-yl)oxythallium has a molecular weight of 517.71 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3-methoxycarbonyl-9,10-dihydrophenanthren-2-yl)oxythallium is sourced from PubChem (CID 144556859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).