methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6-methoxy-8-methylnaphthalene-2-carboxylate

C29H34O7 — CID 155067249

IUPACmethyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6-methoxy-8-methylnaphthalene-2-carboxylate
SMILESCCC(CC)CC(=O)c1c(C(=O)OC)c(-c2ccc(OC)c(OC)c2)c2c(C)cc(OC)cc2c1O
InChIInChI=1S/C29H34O7/c1-8-17(9-2)13-21(30)26-27(29(32)36-7)25(18-10-11-22(34-5)23(14-18)35-6)24-16(3)12-19(33-4)15-20(24)28(26)31/h10-12,14-15,17,31H,8-9,13H2,1-7H3
InChIKeyKBLCWHHOVMEVIY-UHFFFAOYSA-N
MW494.58 g/mol
LogP6.34
Rot. Bonds10

About methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6-methoxy-8-methylnaphthalene-2-carboxylate

methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6-methoxy-8-methylnaphthalene-2-carboxylate (PubChem CID 155067249) has the molecular formula C29H34O7 and a molecular weight of 494.58 g/mol. Its IUPAC name is methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6-methoxy-8-methylnaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6-methoxy-8-methylnaphthalene-2-carboxylate
PubChem CID155067249
Molecular FormulaC29H34O7
Molecular Weight494.58 g/mol
Exact Mass494.23
IUPAC Namemethyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6-methoxy-8-methylnaphthalene-2-carboxylate
SMILESCCC(CC)CC(=O)c1c(C(=O)OC)c(-c2ccc(OC)c(OC)c2)c2c(C)cc(OC)cc2c1O
InChIInChI=1S/C29H34O7/c1-8-17(9-2)13-21(30)26-27(29(32)36-7)25(18-10-11-22(34-5)23(14-18)35-6)24-16(3)12-19(33-4)15-20(24)28(26)31/h10-12,14-15,17,31H,8-9,13H2,1-7H3
InChIKeyKBLCWHHOVMEVIY-UHFFFAOYSA-N
XLogP6.34
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxy-3-(methoxymethyl)naphthalen-2-yl]-3-ethylpentan-1-one
CID 142004809
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
ethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethylbenzoate
CID 14570140
methyl 3-amino-2-(2,4-dimethoxybenzoyl)-4-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate
CID 118716252
dimethyl 4-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232537
dimethyl 5-hydroxy-8-(3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 13418739
methyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate
CID 18369996
ethyl 2-acetyl-3-amino-4-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate
CID 118716257
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6-methoxy-8-methylnaphthalene-2-carboxylate?
The IUPAC name of methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6-methoxy-8-methylnaphthalene-2-carboxylate (CID 155067249) is methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6-methoxy-8-methylnaphthalene-2-carboxylate.
What is the SMILES notation for methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6-methoxy-8-methylnaphthalene-2-carboxylate?
The canonical SMILES for methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6-methoxy-8-methylnaphthalene-2-carboxylate is CCC(CC)CC(=O)c1c(C(=O)OC)c(-c2ccc(OC)c(OC)c2)c2c(C)cc(OC)cc2c1O.
What is the InChIKey of methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6-methoxy-8-methylnaphthalene-2-carboxylate?
The InChIKey is KBLCWHHOVMEVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O7/c1-8-17(9-2)13-21(30)26-27(29(32)36-7)25(18-10-11-22(34-5)23(14-18)35-6)24-16(3)12-19(33-4)15-20(24)28(26)31/h10-12,14-15,17,31H,8-9,13H2,1-7H3.
What are the key properties of methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6-methoxy-8-methylnaphthalene-2-carboxylate?
methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6-methoxy-8-methylnaphthalene-2-carboxylate has a molecular weight of 494.58 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6-methoxy-8-methylnaphthalene-2-carboxylate is sourced from PubChem (CID 155067249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).