4-(4,6-dicarboxy-2-ethoxynaphthalen-1-yl)-3-ethoxynaphthalene-1,7-dicarboxylic acid

C28H22O10 — CID 102048418

IUPAC4-(4,6-dicarboxy-2-ethoxynaphthalen-1-yl)-3-ethoxynaphthalene-1,7-dicarboxylic acid
SMILESCCOc1cc(C(=O)O)c2cc(C(=O)O)ccc2c1-c1c(OCC)cc(C(=O)O)c2cc(C(=O)O)ccc12
InChIInChI=1S/C28H22O10/c1-3-37-21-11-19(27(33)34)17-9-13(25(29)30)5-7-15(17)23(21)24-16-8-6-14(26(31)32)10-18(16)20(28(35)36)12-22(24)38-4-2/h5-12H,3-4H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyMLRQWDORVGLTMX-UHFFFAOYSA-N
MW518.47 g/mol
LogP5.25
Rot. Bonds9

About 4-(4,6-dicarboxy-2-ethoxynaphthalen-1-yl)-3-ethoxynaphthalene-1,7-dicarboxylic acid

4-(4,6-dicarboxy-2-ethoxynaphthalen-1-yl)-3-ethoxynaphthalene-1,7-dicarboxylic acid (PubChem CID 102048418) has the molecular formula C28H22O10 and a molecular weight of 518.47 g/mol. Its IUPAC name is 4-(4,6-dicarboxy-2-ethoxynaphthalen-1-yl)-3-ethoxynaphthalene-1,7-dicarboxylic acid.

Molecular Properties

Compound Name4-(4,6-dicarboxy-2-ethoxynaphthalen-1-yl)-3-ethoxynaphthalene-1,7-dicarboxylic acid
PubChem CID102048418
Molecular FormulaC28H22O10
Molecular Weight518.47 g/mol
Exact Mass518.12
IUPAC Name4-(4,6-dicarboxy-2-ethoxynaphthalen-1-yl)-3-ethoxynaphthalene-1,7-dicarboxylic acid
SMILESCCOc1cc(C(=O)O)c2cc(C(=O)O)ccc2c1-c1c(OCC)cc(C(=O)O)c2cc(C(=O)O)ccc12
InChIInChI=1S/C28H22O10/c1-3-37-21-11-19(27(33)34)17-9-13(25(29)30)5-7-15(17)23(21)24-16-8-6-14(26(31)32)10-18(16)20(28(35)36)12-22(24)38-4-2/h5-12H,3-4H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyMLRQWDORVGLTMX-UHFFFAOYSA-N
XLogP5.25
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.47
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-(6-carboxy-2-ethoxynaphthalen-1-yl)-6-ethoxynaphthalene-2-carboxylic acid
CID 162348534
2-(4-ethoxyphenoxy)terephthalic acid
CID 19865560
1-ethoxyisoquinoline-6-carboxylic acid
CID 82569742
3-ethoxy-4-formylbenzoic acid
CID 21100742
4-ethoxy-3-(4-methoxyphenyl)benzoic acid
CID 110282209
4-ethoxy-3-formylbenzoic acid
CID 40655849
5-(6-carbonochloridoyl-2-ethoxynaphthalen-1-yl)-6-ethoxynaphthalene-2-carbonyl chloride
CID 101085823
3,5-diamino-2-ethoxybenzoic acid
CID 69167951
4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid
CID 122385640
4-ethoxy-3-ethynylbenzoic acid
CID 138986371
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
ethyl 6-ethoxy-5-(2-ethoxy-6-ethoxycarbonylnaphthalen-1-yl)naphthalene-2-carboxylate
CID 166059456

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dicarboxy-2-ethoxynaphthalen-1-yl)-3-ethoxynaphthalene-1,7-dicarboxylic acid?
The IUPAC name of 4-(4,6-dicarboxy-2-ethoxynaphthalen-1-yl)-3-ethoxynaphthalene-1,7-dicarboxylic acid (CID 102048418) is 4-(4,6-dicarboxy-2-ethoxynaphthalen-1-yl)-3-ethoxynaphthalene-1,7-dicarboxylic acid.
What is the SMILES notation for 4-(4,6-dicarboxy-2-ethoxynaphthalen-1-yl)-3-ethoxynaphthalene-1,7-dicarboxylic acid?
The canonical SMILES for 4-(4,6-dicarboxy-2-ethoxynaphthalen-1-yl)-3-ethoxynaphthalene-1,7-dicarboxylic acid is CCOc1cc(C(=O)O)c2cc(C(=O)O)ccc2c1-c1c(OCC)cc(C(=O)O)c2cc(C(=O)O)ccc12.
What is the InChIKey of 4-(4,6-dicarboxy-2-ethoxynaphthalen-1-yl)-3-ethoxynaphthalene-1,7-dicarboxylic acid?
The InChIKey is MLRQWDORVGLTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O10/c1-3-37-21-11-19(27(33)34)17-9-13(25(29)30)5-7-15(17)23(21)24-16-8-6-14(26(31)32)10-18(16)20(28(35)36)12-22(24)38-4-2/h5-12H,3-4H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 4-(4,6-dicarboxy-2-ethoxynaphthalen-1-yl)-3-ethoxynaphthalene-1,7-dicarboxylic acid?
4-(4,6-dicarboxy-2-ethoxynaphthalen-1-yl)-3-ethoxynaphthalene-1,7-dicarboxylic acid has a molecular weight of 518.47 g/mol, XLogP of 5.25, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dicarboxy-2-ethoxynaphthalen-1-yl)-3-ethoxynaphthalene-1,7-dicarboxylic acid is sourced from PubChem (CID 102048418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).