(5E)-3-[4-(dimethylamino)-2,6-dihydroxyphenyl]-5-[4-(dimethylamino)-2-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione

C21H20N2O7 — CID 22983425

IUPAC(5E)-3-[4-(dimethylamino)-2,6-dihydroxyphenyl]-5-[4-(dimethylamino)-2-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione
SMILESCN(C)C1=CC(=O)/C(=C2/C(=O)C(=O)C(c3c(O)cc(N(C)C)cc3O)=C2O)C(O)=C1
InChIInChI=1S/C21H20N2O7/c1-22(2)9-5-11(24)15(12(25)6-9)17-19(28)18(21(30)20(17)29)16-13(26)7-10(23(3)4)8-14(16)27/h5-8,24-26,28H,1-4H3/b18-16+
InChIKeyPZQAIYRPKIKDLW-FBMGVBCBSA-N
MW412.40 g/mol
LogP1.35
Rot. Bonds3

About (5E)-3-[4-(dimethylamino)-2,6-dihydroxyphenyl]-5-[4-(dimethylamino)-2-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione

(5E)-3-[4-(dimethylamino)-2,6-dihydroxyphenyl]-5-[4-(dimethylamino)-2-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione (PubChem CID 22983425) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is (5E)-3-[4-(dimethylamino)-2,6-dihydroxyphenyl]-5-[4-(dimethylamino)-2-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione.

Molecular Properties

Compound Name(5E)-3-[4-(dimethylamino)-2,6-dihydroxyphenyl]-5-[4-(dimethylamino)-2-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione
PubChem CID22983425
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name(5E)-3-[4-(dimethylamino)-2,6-dihydroxyphenyl]-5-[4-(dimethylamino)-2-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione
SMILESCN(C)C1=CC(=O)/C(=C2/C(=O)C(=O)C(c3c(O)cc(N(C)C)cc3O)=C2O)C(O)=C1
InChIInChI=1S/C21H20N2O7/c1-22(2)9-5-11(24)15(12(25)6-9)17-19(28)18(21(30)20(17)29)16-13(26)7-10(23(3)4)8-14(16)27/h5-8,24-26,28H,1-4H3/b18-16+
InChIKeyPZQAIYRPKIKDLW-FBMGVBCBSA-N
XLogP1.35
TPSA138.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-[4-(dimethylamino)-2,6-dihydroxyphenyl]-5-[4-(dimethylamino)-2-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione?
The IUPAC name of (5E)-3-[4-(dimethylamino)-2,6-dihydroxyphenyl]-5-[4-(dimethylamino)-2-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione (CID 22983425) is (5E)-3-[4-(dimethylamino)-2,6-dihydroxyphenyl]-5-[4-(dimethylamino)-2-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione.
What is the SMILES notation for (5E)-3-[4-(dimethylamino)-2,6-dihydroxyphenyl]-5-[4-(dimethylamino)-2-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione?
The canonical SMILES for (5E)-3-[4-(dimethylamino)-2,6-dihydroxyphenyl]-5-[4-(dimethylamino)-2-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione is CN(C)C1=CC(=O)/C(=C2/C(=O)C(=O)C(c3c(O)cc(N(C)C)cc3O)=C2O)C(O)=C1.
What is the InChIKey of (5E)-3-[4-(dimethylamino)-2,6-dihydroxyphenyl]-5-[4-(dimethylamino)-2-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione?
The InChIKey is PZQAIYRPKIKDLW-FBMGVBCBSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-22(2)9-5-11(24)15(12(25)6-9)17-19(28)18(21(30)20(17)29)16-13(26)7-10(23(3)4)8-14(16)27/h5-8,24-26,28H,1-4H3/b18-16+.
What are the key properties of (5E)-3-[4-(dimethylamino)-2,6-dihydroxyphenyl]-5-[4-(dimethylamino)-2-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione?
(5E)-3-[4-(dimethylamino)-2,6-dihydroxyphenyl]-5-[4-(dimethylamino)-2-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione has a molecular weight of 412.40 g/mol, XLogP of 1.35, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[4-(dimethylamino)-2,6-dihydroxyphenyl]-5-[4-(dimethylamino)-2-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione is sourced from PubChem (CID 22983425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).