1,8-dimethoxy-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]naphthalene-2-carboxylic acid

C21H24O6 — CID 134830565

IUPAC1,8-dimethoxy-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]naphthalene-2-carboxylic acid
SMILESCOc1cccc2cc(/C=C/CC(=O)OC(C)(C)C)c(C(=O)O)c(OC)c12
InChIInChI=1S/C21H24O6/c1-21(2,3)27-16(22)11-7-9-14-12-13-8-6-10-15(25-4)17(13)19(26-5)18(14)20(23)24/h6-10,12H,11H2,1-5H3,(H,23,24)/b9-7+
InChIKeyFLTKVDIROLBSNT-VQHVLOKHSA-N
MW372.42 g/mol
LogP4.30
Rot. Bonds6

About 1,8-dimethoxy-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]naphthalene-2-carboxylic acid

1,8-dimethoxy-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]naphthalene-2-carboxylic acid (PubChem CID 134830565) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1,8-dimethoxy-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1,8-dimethoxy-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]naphthalene-2-carboxylic acid
PubChem CID134830565
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name1,8-dimethoxy-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]naphthalene-2-carboxylic acid
SMILESCOc1cccc2cc(/C=C/CC(=O)OC(C)(C)C)c(C(=O)O)c(OC)c12
InChIInChI=1S/C21H24O6/c1-21(2,3)27-16(22)11-7-9-14-12-13-8-6-10-15(25-4)17(13)19(26-5)18(14)20(23)24/h6-10,12H,11H2,1-5H3,(H,23,24)/b9-7+
InChIKeyFLTKVDIROLBSNT-VQHVLOKHSA-N
XLogP4.30
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,8-dimethoxy-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]naphthalene-2-carboxylic acid?
The IUPAC name of 1,8-dimethoxy-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]naphthalene-2-carboxylic acid (CID 134830565) is 1,8-dimethoxy-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 1,8-dimethoxy-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 1,8-dimethoxy-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]naphthalene-2-carboxylic acid is COc1cccc2cc(/C=C/CC(=O)OC(C)(C)C)c(C(=O)O)c(OC)c12.
What is the InChIKey of 1,8-dimethoxy-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]naphthalene-2-carboxylic acid?
The InChIKey is FLTKVDIROLBSNT-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H24O6/c1-21(2,3)27-16(22)11-7-9-14-12-13-8-6-10-15(25-4)17(13)19(26-5)18(14)20(23)24/h6-10,12H,11H2,1-5H3,(H,23,24)/b9-7+.
What are the key properties of 1,8-dimethoxy-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]naphthalene-2-carboxylic acid?
1,8-dimethoxy-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]naphthalene-2-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethoxy-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 134830565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).