4,8-dicyano-5-(2-methylpropoxycarbonyl)naphthalene-1-carboxylic acid

C18H14N2O4 — CID 141254601

IUPAC4,8-dicyano-5-(2-methylpropoxycarbonyl)naphthalene-1-carboxylic acid
SMILESCC(C)COC(=O)c1ccc(C#N)c2c(C(=O)O)ccc(C#N)c12
InChIInChI=1S/C18H14N2O4/c1-10(2)9-24-18(23)14-6-4-11(7-19)15-13(17(21)22)5-3-12(8-20)16(14)15/h3-6,10H,9H2,1-2H3,(H,21,22)
InChIKeyNELUZNFJCGMROG-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.09
Rot. Bonds4

About 4,8-dicyano-5-(2-methylpropoxycarbonyl)naphthalene-1-carboxylic acid

4,8-dicyano-5-(2-methylpropoxycarbonyl)naphthalene-1-carboxylic acid (PubChem CID 141254601) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4,8-dicyano-5-(2-methylpropoxycarbonyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4,8-dicyano-5-(2-methylpropoxycarbonyl)naphthalene-1-carboxylic acid
PubChem CID141254601
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name4,8-dicyano-5-(2-methylpropoxycarbonyl)naphthalene-1-carboxylic acid
SMILESCC(C)COC(=O)c1ccc(C#N)c2c(C(=O)O)ccc(C#N)c12
InChIInChI=1S/C18H14N2O4/c1-10(2)9-24-18(23)14-6-4-11(7-19)15-13(17(21)22)5-3-12(8-20)16(14)15/h3-6,10H,9H2,1-2H3,(H,21,22)
InChIKeyNELUZNFJCGMROG-UHFFFAOYSA-N
XLogP3.09
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate
CID 123503031
bis(2-methylpropyl) 4,10-dihydroxyperylene-3,9-dicarboxylate
CID 165391085
bis(2-methylpropyl) 4,9-diiodoperylene-3,10-dicarboxylate
CID 165391087
2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid
CID 123861760
2-methylpropyl 2-benzoylbenzoate
CID 142743650
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928
ethyl 4-cyano-2,3-dihydroxybenzoate
CID 131533373
ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate
CID 134644856
5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 91210060
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
2-(2-acetyloxypropoxycarbonyl)benzoic acid
CID 139316489
4-cyano-2,3-dimethylbenzoic acid
CID 68515809

Frequently Asked Questions

What is the IUPAC name of 4,8-dicyano-5-(2-methylpropoxycarbonyl)naphthalene-1-carboxylic acid?
The IUPAC name of 4,8-dicyano-5-(2-methylpropoxycarbonyl)naphthalene-1-carboxylic acid (CID 141254601) is 4,8-dicyano-5-(2-methylpropoxycarbonyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 4,8-dicyano-5-(2-methylpropoxycarbonyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 4,8-dicyano-5-(2-methylpropoxycarbonyl)naphthalene-1-carboxylic acid is CC(C)COC(=O)c1ccc(C#N)c2c(C(=O)O)ccc(C#N)c12.
What is the InChIKey of 4,8-dicyano-5-(2-methylpropoxycarbonyl)naphthalene-1-carboxylic acid?
The InChIKey is NELUZNFJCGMROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-10(2)9-24-18(23)14-6-4-11(7-19)15-13(17(21)22)5-3-12(8-20)16(14)15/h3-6,10H,9H2,1-2H3,(H,21,22).
What are the key properties of 4,8-dicyano-5-(2-methylpropoxycarbonyl)naphthalene-1-carboxylic acid?
4,8-dicyano-5-(2-methylpropoxycarbonyl)naphthalene-1-carboxylic acid has a molecular weight of 322.32 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dicyano-5-(2-methylpropoxycarbonyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 141254601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).