methyl 3-acetyl-1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate

C25H26O9 — CID 19688639

IUPACmethyl 3-acetyl-1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate
SMILESCOC(=O)c1c(C(C)=O)c(O)c2cc(OC)c(OC)c(OC)c2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H26O9/c1-12(26)18-21(25(28)34-7)19(13-8-9-15(29-2)16(10-13)30-3)20-14(22(18)27)11-17(31-4)23(32-5)24(20)33-6/h8-11,27H,1-7H3
InChIKeyKZSQBCFRDZYZHG-UHFFFAOYSA-N
MW470.47 g/mol
LogP4.24
Rot. Bonds8

About methyl 3-acetyl-1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate

methyl 3-acetyl-1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate (PubChem CID 19688639) has the molecular formula C25H26O9 and a molecular weight of 470.47 g/mol. Its IUPAC name is methyl 3-acetyl-1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyl-1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate
PubChem CID19688639
Molecular FormulaC25H26O9
Molecular Weight470.47 g/mol
Exact Mass470.16
IUPAC Namemethyl 3-acetyl-1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate
SMILESCOC(=O)c1c(C(C)=O)c(O)c2cc(OC)c(OC)c(OC)c2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H26O9/c1-12(26)18-21(25(28)34-7)19(13-8-9-15(29-2)16(10-13)30-3)20-14(22(18)27)11-17(31-4)23(32-5)24(20)33-6/h8-11,27H,1-7H3
InChIKeyKZSQBCFRDZYZHG-UHFFFAOYSA-N
XLogP4.24
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate?
The IUPAC name of methyl 3-acetyl-1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate (CID 19688639) is methyl 3-acetyl-1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-acetyl-1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 3-acetyl-1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate is COC(=O)c1c(C(C)=O)c(O)c2cc(OC)c(OC)c(OC)c2c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-acetyl-1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate?
The InChIKey is KZSQBCFRDZYZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O9/c1-12(26)18-21(25(28)34-7)19(13-8-9-15(29-2)16(10-13)30-3)20-14(22(18)27)11-17(31-4)23(32-5)24(20)33-6/h8-11,27H,1-7H3.
What are the key properties of methyl 3-acetyl-1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate?
methyl 3-acetyl-1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate has a molecular weight of 470.47 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate is sourced from PubChem (CID 19688639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).