2,3-bis[[(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione

C30H28N2O6 — CID 3567197

IUPAC2,3-bis[[(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione
SMILESCC1=CC(=NOC2=C(ON=C3C=C(C)C(=O)C=C3C(C)C)C(=O)c3ccccc3C2=O)C(C(C)C)=CC1=O
InChIInChI=1S/C30H28N2O6/c1-15(2)21-13-25(33)17(5)11-23(21)31-37-29-27(35)19-9-7-8-10-20(19)28(36)30(29)38-32-24-12-18(6)26(34)14-22(24)16(3)4/h7-16H,1-6H3
InChIKeyGCRLNLUVLAOFFT-UHFFFAOYSA-N
MW512.56 g/mol
LogP5.25
Rot. Bonds6

About 2,3-bis[[(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione

2,3-bis[[(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione (PubChem CID 3567197) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is 2,3-bis[[(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-bis[[(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione
PubChem CID3567197
Molecular FormulaC30H28N2O6
Molecular Weight512.56 g/mol
Exact Mass512.19
IUPAC Name2,3-bis[[(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione
SMILESCC1=CC(=NOC2=C(ON=C3C=C(C)C(=O)C=C3C(C)C)C(=O)c3ccccc3C2=O)C(C(C)C)=CC1=O
InChIInChI=1S/C30H28N2O6/c1-15(2)21-13-25(33)17(5)11-23(21)31-37-29-27(35)19-9-7-8-10-20(19)28(36)30(29)38-32-24-12-18(6)26(34)14-22(24)16(3)4/h7-16H,1-6H3
InChIKeyGCRLNLUVLAOFFT-UHFFFAOYSA-N
XLogP5.25
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Poloxin
CID 9613592
[(1Z)-1-acetoxyimino-3-(3-methylbut-2-enyl)-4-oxo-2-naphthyl] acetate
CID 9579445
[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate
CID 6311912
2,3-Bis({[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy})-1,4-dihydronaphthalene-1,4-dione
CID 3982441
2,3-bis[[(E)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione
CID 6055013
(Z)-2-isopropyl-5-methyl-4-(((2-methylbenzoyl)oxy)imino)cyclohexa-2,5-dienone
CID 5245203
2,3-Bis{[(2-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)amino]oxy}naphthoquinone
CID 5339806
(1E)-1-phenacyloxyiminonaphthalen-2-one
CID 71545235
2-[(Z)-butan-2-ylideneamino]oxy-3-chloronaphthalene-1,4-dione
CID 134936527
2,3-Bis{[(3-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)amino]oxy}naphthoquinone
CID 5339586
3,9a-Dimethylbenzo[f][1,2]benzoxazol-9-one
CID 129043615
(2E)-2-[[2-[(E)-C-acetyl-N-methoxycarbonimidoyl]phenyl]methoxyimino]-1-phenylpropan-1-one
CID 141871464

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione?
The IUPAC name of 2,3-bis[[(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione (CID 3567197) is 2,3-bis[[(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione.
What is the SMILES notation for 2,3-bis[[(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione?
The canonical SMILES for 2,3-bis[[(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione is CC1=CC(=NOC2=C(ON=C3C=C(C)C(=O)C=C3C(C)C)C(=O)c3ccccc3C2=O)C(C(C)C)=CC1=O.
What is the InChIKey of 2,3-bis[[(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione?
The InChIKey is GCRLNLUVLAOFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6/c1-15(2)21-13-25(33)17(5)11-23(21)31-37-29-27(35)19-9-7-8-10-20(19)28(36)30(29)38-32-24-12-18(6)26(34)14-22(24)16(3)4/h7-16H,1-6H3.
What are the key properties of 2,3-bis[[(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione?
2,3-bis[[(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione has a molecular weight of 512.56 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino]oxy]naphthalene-1,4-dione is sourced from PubChem (CID 3567197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).