(6E)-6-[[[6,13-dichloro-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]methylidene]cyclohexa-2,4-dien-1-one

C32H18Cl2N4O4 — CID 5471768

IUPAC(6E)-6-[[[6,13-dichloro-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]methylidene]cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C/C1=C\Nc1ccc2c(c1)Oc1c(Cl)c3c(c(Cl)c1=N2)Oc1cc(N/C=C2\C=CC=CC2=O)ccc1N=3
InChIInChI=1S/C32H18Cl2N4O4/c33-27-30-32(42-26-14-20(10-12-22(26)38-30)36-16-18-6-2-4-8-24(18)40)28(34)29-31(27)41-25-13-19(9-11-21(25)37-29)35-15-17-5-1-3-7-23(17)39/h1-16,35-36H/b17-15+,18-16+
InChIKeyBYVMLIHNQKKQBS-YTEMWHBBSA-N
MW593.43 g/mol
LogP7.09
Rot. Bonds4

About (6E)-6-[[[6,13-dichloro-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]methylidene]cyclohexa-2,4-dien-1-one

(6E)-6-[[[6,13-dichloro-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]methylidene]cyclohexa-2,4-dien-1-one (PubChem CID 5471768) has the molecular formula C32H18Cl2N4O4 and a molecular weight of 593.43 g/mol. Its IUPAC name is (6E)-6-[[[6,13-dichloro-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]methylidene]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6E)-6-[[[6,13-dichloro-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]methylidene]cyclohexa-2,4-dien-1-one
PubChem CID5471768
Molecular FormulaC32H18Cl2N4O4
Molecular Weight593.43 g/mol
Exact Mass592.07
IUPAC Name(6E)-6-[[[6,13-dichloro-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]methylidene]cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C/C1=C\Nc1ccc2c(c1)Oc1c(Cl)c3c(c(Cl)c1=N2)Oc1cc(N/C=C2\C=CC=CC2=O)ccc1N=3
InChIInChI=1S/C32H18Cl2N4O4/c33-27-30-32(42-26-14-20(10-12-22(26)38-30)36-16-18-6-2-4-8-24(18)40)28(34)29-31(27)41-25-13-19(9-11-21(25)37-29)35-15-17-5-1-3-7-23(17)39/h1-16,35-36H/b17-15+,18-16+
InChIKeyBYVMLIHNQKKQBS-YTEMWHBBSA-N
XLogP7.09
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.43
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6E)-6-[[[6,13-dichloro-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]methylidene]cyclohexa-2,4-dien-1-one with MolForge

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Related Compounds

6-[[[2-[4-[6-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]-4-phenylquinazolin-2-yl]phenyl]-4-phenylquinazolin-6-yl]amino]methylidene]cyclohexa-2,4-dien-1-one
CID 6801645
copper;bis(4-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide)
CID 11693452
2,20-dichloro-13,26-dimethyl-4,22-dioxa-13,18,26,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.025,33.027,32]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24,27,29,31,33-hexadecaene
CID 18710171
5-[[(6-chloro-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;ethane
CID 164910229
2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168536672
5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538500
2-[(3-chloroanilino)methylidene]cycloheptan-1-one
CID 3296052
2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide
CID 168537411
5-[[3-(1H-benzimidazol-2-yl)-4-chloroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537735
bis((6Z)-6-[[2,2-bis(methylsulfanyl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);copper
CID 5378623
5-[(4-chloro-3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540037
(2E)-2-[(4-bromo-3-chloroanilino)methylidene]cyclopentan-1-one
CID 1282346

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[[6,13-dichloro-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]methylidene]cyclohexa-2,4-dien-1-one?
The IUPAC name of (6E)-6-[[[6,13-dichloro-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]methylidene]cyclohexa-2,4-dien-1-one (CID 5471768) is (6E)-6-[[[6,13-dichloro-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]methylidene]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6E)-6-[[[6,13-dichloro-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]methylidene]cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6E)-6-[[[6,13-dichloro-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]methylidene]cyclohexa-2,4-dien-1-one is O=C1C=CC=C/C1=C\Nc1ccc2c(c1)Oc1c(Cl)c3c(c(Cl)c1=N2)Oc1cc(N/C=C2\C=CC=CC2=O)ccc1N=3.
What is the InChIKey of (6E)-6-[[[6,13-dichloro-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]methylidene]cyclohexa-2,4-dien-1-one?
The InChIKey is BYVMLIHNQKKQBS-YTEMWHBBSA-N. The full InChI is InChI=1S/C32H18Cl2N4O4/c33-27-30-32(42-26-14-20(10-12-22(26)38-30)36-16-18-6-2-4-8-24(18)40)28(34)29-31(27)41-25-13-19(9-11-21(25)37-29)35-15-17-5-1-3-7-23(17)39/h1-16,35-36H/b17-15+,18-16+.
What are the key properties of (6E)-6-[[[6,13-dichloro-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]methylidene]cyclohexa-2,4-dien-1-one?
(6E)-6-[[[6,13-dichloro-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]methylidene]cyclohexa-2,4-dien-1-one has a molecular weight of 593.43 g/mol, XLogP of 7.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[[6,13-dichloro-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]methylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 5471768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).