1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid

C17H16O6 — CID 20562968

IUPAC1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid
SMILESCCOC(=O)c1cccc2c(C(=O)OCC)c(C(=O)O)ccc12
InChIInChI=1S/C17H16O6/c1-3-22-16(20)12-7-5-6-11-10(12)8-9-13(15(18)19)14(11)17(21)23-4-2/h5-9H,3-4H2,1-2H3,(H,18,19)
InChIKeyOIMUKVYHROFKHW-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.89
Rot. Bonds5

About 1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid

1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid (PubChem CID 20562968) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is 1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid
PubChem CID20562968
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid
SMILESCCOC(=O)c1cccc2c(C(=O)OCC)c(C(=O)O)ccc12
InChIInChI=1S/C17H16O6/c1-3-22-16(20)12-7-5-6-11-10(12)8-9-13(15(18)19)14(11)17(21)23-4-2/h5-9H,3-4H2,1-2H3,(H,18,19)
InChIKeyOIMUKVYHROFKHW-UHFFFAOYSA-N
XLogP2.89
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-ethoxycarbonylbenzoic acid
CID 91873809
ethyl chrysene-1-carboxylate
CID 86251232
2,3-bis(propoxycarbonyl)benzoic acid
CID 91156488
2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
CID 157327254
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
CID 134640730
2-(2-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
CID 134640726
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928
dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
CID 134641856

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid?
The IUPAC name of 1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid (CID 20562968) is 1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid?
The canonical SMILES for 1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid is CCOC(=O)c1cccc2c(C(=O)OCC)c(C(=O)O)ccc12.
What is the InChIKey of 1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid?
The InChIKey is OIMUKVYHROFKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-3-22-16(20)12-7-5-6-11-10(12)8-9-13(15(18)19)14(11)17(21)23-4-2/h5-9H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid?
1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid has a molecular weight of 316.31 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 20562968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).