3-[(3-bromophenyl)-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione

C27H15BrO6 — CID 101475360

IUPAC3-[(3-bromophenyl)-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1C(C1=C(O)c2ccccc2C(=O)C1=O)c1cccc(Br)c1
InChIInChI=1S/C27H15BrO6/c28-14-7-5-6-13(12-14)19(20-22(29)15-8-1-3-10-17(15)24(31)26(20)33)21-23(30)16-9-2-4-11-18(16)25(32)27(21)34/h1-12,19,29-30H
InChIKeyGVSCOAAVXVUULI-UHFFFAOYSA-N
MW515.32 g/mol
LogP5.00
Rot. Bonds3

About 3-[(3-bromophenyl)-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione

3-[(3-bromophenyl)-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione (PubChem CID 101475360) has the molecular formula C27H15BrO6 and a molecular weight of 515.32 g/mol. Its IUPAC name is 3-[(3-bromophenyl)-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione.

Molecular Properties

Compound Name3-[(3-bromophenyl)-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione
PubChem CID101475360
Molecular FormulaC27H15BrO6
Molecular Weight515.32 g/mol
Exact Mass514.01
IUPAC Name3-[(3-bromophenyl)-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1C(C1=C(O)c2ccccc2C(=O)C1=O)c1cccc(Br)c1
InChIInChI=1S/C27H15BrO6/c28-14-7-5-6-13(12-14)19(20-22(29)15-8-1-3-10-17(15)24(31)26(20)33)21-23(30)16-9-2-4-11-18(16)25(32)27(21)34/h1-12,19,29-30H
InChIKeyGVSCOAAVXVUULI-UHFFFAOYSA-N
XLogP5.00
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.32
LogP ≤ 55.00
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione?
The IUPAC name of 3-[(3-bromophenyl)-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione (CID 101475360) is 3-[(3-bromophenyl)-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione.
What is the SMILES notation for 3-[(3-bromophenyl)-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione?
The canonical SMILES for 3-[(3-bromophenyl)-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione is O=C1C(=O)c2ccccc2C(O)=C1C(C1=C(O)c2ccccc2C(=O)C1=O)c1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione?
The InChIKey is GVSCOAAVXVUULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15BrO6/c28-14-7-5-6-13(12-14)19(20-22(29)15-8-1-3-10-17(15)24(31)26(20)33)21-23(30)16-9-2-4-11-18(16)25(32)27(21)34/h1-12,19,29-30H.
What are the key properties of 3-[(3-bromophenyl)-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione?
3-[(3-bromophenyl)-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione has a molecular weight of 515.32 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione is sourced from PubChem (CID 101475360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).