1-[4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxy-3-(methoxymethyl)naphthalen-2-yl]-3-ethylpentan-1-one

C30H38O8 — CID 142004809

IUPAC1-[4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxy-3-(methoxymethyl)naphthalen-2-yl]-3-ethylpentan-1-one
SMILESCCC(CC)CC(=O)c1c(COC)c(-c2ccc(OC)c(OC)c2)c2c(OC)c(OC)c(OC)cc2c1O
InChIInChI=1S/C30H38O8/c1-9-17(10-2)13-21(31)26-20(16-33-3)25(18-11-12-22(34-4)23(14-18)35-5)27-19(28(26)32)15-24(36-6)29(37-7)30(27)38-8/h11-12,14-15,17,32H,9-10,13,16H2,1-8H3
InChIKeyJMHGBTKWSSIBRY-UHFFFAOYSA-N
MW526.63 g/mol
LogP6.41
Rot. Bonds13

About 1-[4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxy-3-(methoxymethyl)naphthalen-2-yl]-3-ethylpentan-1-one

1-[4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxy-3-(methoxymethyl)naphthalen-2-yl]-3-ethylpentan-1-one (PubChem CID 142004809) has the molecular formula C30H38O8 and a molecular weight of 526.63 g/mol. Its IUPAC name is 1-[4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxy-3-(methoxymethyl)naphthalen-2-yl]-3-ethylpentan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxy-3-(methoxymethyl)naphthalen-2-yl]-3-ethylpentan-1-one
PubChem CID142004809
Molecular FormulaC30H38O8
Molecular Weight526.63 g/mol
Exact Mass526.26
IUPAC Name1-[4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxy-3-(methoxymethyl)naphthalen-2-yl]-3-ethylpentan-1-one
SMILESCCC(CC)CC(=O)c1c(COC)c(-c2ccc(OC)c(OC)c2)c2c(OC)c(OC)c(OC)cc2c1O
InChIInChI=1S/C30H38O8/c1-9-17(10-2)13-21(31)26-20(16-33-3)25(18-11-12-22(34-4)23(14-18)35-5)27-19(28(26)32)15-24(36-6)29(37-7)30(27)38-8/h11-12,14-15,17,32H,9-10,13,16H2,1-8H3
InChIKeyJMHGBTKWSSIBRY-UHFFFAOYSA-N
XLogP6.41
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6-methoxy-8-methylnaphthalene-2-carboxylate
CID 155067249
2-O-ethyl 3-O-methyl 4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxynaphthalene-2,3-dicarboxylate
CID 10368697
methyl 3-acetyl-1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate
CID 19688639
methyl 1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxy-3-(2-methylpropanoyl)naphthalene-2-carboxylate
CID 19688665
methyl 3-(3-chlorobenzoyl)-1-(3,4-dimethoxyphenyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate
CID 15337358
10-(3,4-dimethoxyphenyl)-9-hydroxy-5,6,7-trimethoxy-3,4-dihydro-2H-anthracen-1-one
CID 19688731
2-O-(diethylamino) 3-O-methyl 4-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-1-phenylmethoxynaphthalene-2,3-dicarboxylate
CID 10770327
3-ethyl-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 115795319
4-(3,4-dimethoxyphenyl)-2-ethyl-6,7-dimethoxyquinoline-3-carboxylic acid
CID 22097630
2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxyselenochromen-4-one
CID 142747654
7-(3,4-dimethoxyphenyl)-4-hydroxy-5-(hydroxymethyl)-1-benzofuran-6-carboxylic acid
CID 19807365
5-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pyridine
CID 90670581

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxy-3-(methoxymethyl)naphthalen-2-yl]-3-ethylpentan-1-one?
The IUPAC name of 1-[4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxy-3-(methoxymethyl)naphthalen-2-yl]-3-ethylpentan-1-one (CID 142004809) is 1-[4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxy-3-(methoxymethyl)naphthalen-2-yl]-3-ethylpentan-1-one.
What is the SMILES notation for 1-[4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxy-3-(methoxymethyl)naphthalen-2-yl]-3-ethylpentan-1-one?
The canonical SMILES for 1-[4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxy-3-(methoxymethyl)naphthalen-2-yl]-3-ethylpentan-1-one is CCC(CC)CC(=O)c1c(COC)c(-c2ccc(OC)c(OC)c2)c2c(OC)c(OC)c(OC)cc2c1O.
What is the InChIKey of 1-[4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxy-3-(methoxymethyl)naphthalen-2-yl]-3-ethylpentan-1-one?
The InChIKey is JMHGBTKWSSIBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O8/c1-9-17(10-2)13-21(31)26-20(16-33-3)25(18-11-12-22(34-4)23(14-18)35-5)27-19(28(26)32)15-24(36-6)29(37-7)30(27)38-8/h11-12,14-15,17,32H,9-10,13,16H2,1-8H3.
What are the key properties of 1-[4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxy-3-(methoxymethyl)naphthalen-2-yl]-3-ethylpentan-1-one?
1-[4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxy-3-(methoxymethyl)naphthalen-2-yl]-3-ethylpentan-1-one has a molecular weight of 526.63 g/mol, XLogP of 6.41, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxy-3-(methoxymethyl)naphthalen-2-yl]-3-ethylpentan-1-one is sourced from PubChem (CID 142004809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).