2-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid

C19H14O7 — CID 10360755

IUPAC2-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid
SMILESCOc1cc(C)cc(C(=O)O)c1C1=C(O)c2cccc(O)c2C(=O)C1=O
InChIInChI=1S/C19H14O7/c1-8-6-10(19(24)25)14(12(7-8)26-2)15-16(21)9-4-3-5-11(20)13(9)17(22)18(15)23/h3-7,20-21H,1-2H3,(H,24,25)
InChIKeyCPRXVUOMCYXPHA-UHFFFAOYSA-N
MW354.31 g/mol
LogP2.60
Rot. Bonds3

About 2-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid

2-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid (PubChem CID 10360755) has the molecular formula C19H14O7 and a molecular weight of 354.31 g/mol. Its IUPAC name is 2-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid
PubChem CID10360755
Molecular FormulaC19H14O7
Molecular Weight354.31 g/mol
Exact Mass354.07
IUPAC Name2-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid
SMILESCOc1cc(C)cc(C(=O)O)c1C1=C(O)c2cccc(O)c2C(=O)C1=O
InChIInChI=1S/C19H14O7/c1-8-6-10(19(24)25)14(12(7-8)26-2)15-16(21)9-4-3-5-11(20)13(9)17(22)18(15)23/h3-7,20-21H,1-2H3,(H,24,25)
InChIKeyCPRXVUOMCYXPHA-UHFFFAOYSA-N
XLogP2.60
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid?
The IUPAC name of 2-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid (CID 10360755) is 2-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid.
What is the SMILES notation for 2-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid?
The canonical SMILES for 2-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid is COc1cc(C)cc(C(=O)O)c1C1=C(O)c2cccc(O)c2C(=O)C1=O.
What is the InChIKey of 2-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid?
The InChIKey is CPRXVUOMCYXPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O7/c1-8-6-10(19(24)25)14(12(7-8)26-2)15-16(21)9-4-3-5-11(20)13(9)17(22)18(15)23/h3-7,20-21H,1-2H3,(H,24,25).
What are the key properties of 2-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid?
2-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid has a molecular weight of 354.31 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid is sourced from PubChem (CID 10360755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).