10-ethoxycarbonyl-1,7-dihydroxyperylene-3,4,9-tricarboxylic acid

C26H16O10 — CID 175260534

IUPAC10-ethoxycarbonyl-1,7-dihydroxyperylene-3,4,9-tricarboxylic acid
SMILESCCOC(=O)c1ccc2c3c(O)cc(C(=O)O)c4c(C(=O)O)ccc(c5c(O)cc(C(=O)O)c1c25)c43
InChIInChI=1S/C26H16O10/c1-2-36-26(35)12-6-4-10-19-15(27)7-13(24(31)32)17-11(23(29)30)5-3-9(21(17)19)20-16(28)8-14(25(33)34)18(12)22(10)20/h3-8,27-28H,2H2,1H3,(H,29,30)(H,31,32)(H,33,34)
InChIKeyWMLDWUOFDPNRKE-UHFFFAOYSA-N
MW488.40 g/mol
LogP4.42
Rot. Bonds5

About 10-ethoxycarbonyl-1,7-dihydroxyperylene-3,4,9-tricarboxylic acid

10-ethoxycarbonyl-1,7-dihydroxyperylene-3,4,9-tricarboxylic acid (PubChem CID 175260534) has the molecular formula C26H16O10 and a molecular weight of 488.40 g/mol. Its IUPAC name is 10-ethoxycarbonyl-1,7-dihydroxyperylene-3,4,9-tricarboxylic acid.

Molecular Properties

Compound Name10-ethoxycarbonyl-1,7-dihydroxyperylene-3,4,9-tricarboxylic acid
PubChem CID175260534
Molecular FormulaC26H16O10
Molecular Weight488.40 g/mol
Exact Mass488.07
IUPAC Name10-ethoxycarbonyl-1,7-dihydroxyperylene-3,4,9-tricarboxylic acid
SMILESCCOC(=O)c1ccc2c3c(O)cc(C(=O)O)c4c(C(=O)O)ccc(c5c(O)cc(C(=O)O)c1c25)c43
InChIInChI=1S/C26H16O10/c1-2-36-26(35)12-6-4-10-19-15(27)7-13(24(31)32)17-11(23(29)30)5-3-9(21(17)19)20-16(28)8-14(25(33)34)18(12)22(10)20/h3-8,27-28H,2H2,1H3,(H,29,30)(H,31,32)(H,33,34)
InChIKeyWMLDWUOFDPNRKE-UHFFFAOYSA-N
XLogP4.42
TPSA178.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.40
LogP ≤ 54.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-hydroxyperylene-3,4,9,10-tetracarboxylic acid
CID 12714696
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928
tetrabutyl 1-hydroxyperylene-3,4,9,10-tetracarboxylate
CID 132598721
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid
CID 20562968
10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid
CID 174876879
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
CID 157327254
diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate
CID 19800643
2-(4-ethoxycarbonyl-3-hydroxyphenyl)acetic acid
CID 21261764
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354

Frequently Asked Questions

What is the IUPAC name of 10-ethoxycarbonyl-1,7-dihydroxyperylene-3,4,9-tricarboxylic acid?
The IUPAC name of 10-ethoxycarbonyl-1,7-dihydroxyperylene-3,4,9-tricarboxylic acid (CID 175260534) is 10-ethoxycarbonyl-1,7-dihydroxyperylene-3,4,9-tricarboxylic acid.
What is the SMILES notation for 10-ethoxycarbonyl-1,7-dihydroxyperylene-3,4,9-tricarboxylic acid?
The canonical SMILES for 10-ethoxycarbonyl-1,7-dihydroxyperylene-3,4,9-tricarboxylic acid is CCOC(=O)c1ccc2c3c(O)cc(C(=O)O)c4c(C(=O)O)ccc(c5c(O)cc(C(=O)O)c1c25)c43.
What is the InChIKey of 10-ethoxycarbonyl-1,7-dihydroxyperylene-3,4,9-tricarboxylic acid?
The InChIKey is WMLDWUOFDPNRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16O10/c1-2-36-26(35)12-6-4-10-19-15(27)7-13(24(31)32)17-11(23(29)30)5-3-9(21(17)19)20-16(28)8-14(25(33)34)18(12)22(10)20/h3-8,27-28H,2H2,1H3,(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 10-ethoxycarbonyl-1,7-dihydroxyperylene-3,4,9-tricarboxylic acid?
10-ethoxycarbonyl-1,7-dihydroxyperylene-3,4,9-tricarboxylic acid has a molecular weight of 488.40 g/mol, XLogP of 4.42, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethoxycarbonyl-1,7-dihydroxyperylene-3,4,9-tricarboxylic acid is sourced from PubChem (CID 175260534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).