7-(4-hydroxyanilino)phenoxazin-3-one;7-[4-(methoxymethoxy)anilino]phenoxazin-3-one

C38H28N4O7 — CID 157403825

IUPAC7-(4-hydroxyanilino)phenoxazin-3-one;7-[4-(methoxymethoxy)anilino]phenoxazin-3-one
SMILESCOCOc1ccc(Nc2ccc3nc4ccc(=O)cc-4oc3c2)cc1.O=c1ccc2nc3ccc(Nc4ccc(O)cc4)cc3oc-2c1
InChIInChI=1S/C20H16N2O4.C18H12N2O3/c1-24-12-25-16-6-2-13(3-7-16)21-14-4-8-17-19(10-14)26-20-11-15(23)5-9-18(20)22-17;21-13-4-1-11(2-5-13)19-12-3-7-15-17(9-12)23-18-10-14(22)6-8-16(18)20-15/h2-11,21H,12H2,1H3;1-10,19,21H
InChIKeyBNMGAWBVPKVINI-UHFFFAOYSA-N
MW652.66 g/mol
LogP7.76
Rot. Bonds7

About 7-(4-hydroxyanilino)phenoxazin-3-one;7-[4-(methoxymethoxy)anilino]phenoxazin-3-one

7-(4-hydroxyanilino)phenoxazin-3-one;7-[4-(methoxymethoxy)anilino]phenoxazin-3-one (PubChem CID 157403825) has the molecular formula C38H28N4O7 and a molecular weight of 652.66 g/mol. Its IUPAC name is 7-(4-hydroxyanilino)phenoxazin-3-one;7-[4-(methoxymethoxy)anilino]phenoxazin-3-one.

Molecular Properties

Compound Name7-(4-hydroxyanilino)phenoxazin-3-one;7-[4-(methoxymethoxy)anilino]phenoxazin-3-one
PubChem CID157403825
Molecular FormulaC38H28N4O7
Molecular Weight652.66 g/mol
Exact Mass652.20
IUPAC Name7-(4-hydroxyanilino)phenoxazin-3-one;7-[4-(methoxymethoxy)anilino]phenoxazin-3-one
SMILESCOCOc1ccc(Nc2ccc3nc4ccc(=O)cc-4oc3c2)cc1.O=c1ccc2nc3ccc(Nc4ccc(O)cc4)cc3oc-2c1
InChIInChI=1S/C20H16N2O4.C18H12N2O3/c1-24-12-25-16-6-2-13(3-7-16)21-14-4-8-17-19(10-14)26-20-11-15(23)5-9-18(20)22-17;21-13-4-1-11(2-5-13)19-12-3-7-15-17(9-12)23-18-10-14(22)6-8-16(18)20-15/h2-11,21H,12H2,1H3;1-10,19,21H
InChIKeyBNMGAWBVPKVINI-UHFFFAOYSA-N
XLogP7.76
TPSA148.95 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.66
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-hydroxyanilino)phenoxazin-3-one;7-[4-(methoxymethoxy)anilino]phenoxazin-3-one?
The IUPAC name of 7-(4-hydroxyanilino)phenoxazin-3-one;7-[4-(methoxymethoxy)anilino]phenoxazin-3-one (CID 157403825) is 7-(4-hydroxyanilino)phenoxazin-3-one;7-[4-(methoxymethoxy)anilino]phenoxazin-3-one.
What is the SMILES notation for 7-(4-hydroxyanilino)phenoxazin-3-one;7-[4-(methoxymethoxy)anilino]phenoxazin-3-one?
The canonical SMILES for 7-(4-hydroxyanilino)phenoxazin-3-one;7-[4-(methoxymethoxy)anilino]phenoxazin-3-one is COCOc1ccc(Nc2ccc3nc4ccc(=O)cc-4oc3c2)cc1.O=c1ccc2nc3ccc(Nc4ccc(O)cc4)cc3oc-2c1.
What is the InChIKey of 7-(4-hydroxyanilino)phenoxazin-3-one;7-[4-(methoxymethoxy)anilino]phenoxazin-3-one?
The InChIKey is BNMGAWBVPKVINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4.C18H12N2O3/c1-24-12-25-16-6-2-13(3-7-16)21-14-4-8-17-19(10-14)26-20-11-15(23)5-9-18(20)22-17;21-13-4-1-11(2-5-13)19-12-3-7-15-17(9-12)23-18-10-14(22)6-8-16(18)20-15/h2-11,21H,12H2,1H3;1-10,19,21H.
What are the key properties of 7-(4-hydroxyanilino)phenoxazin-3-one;7-[4-(methoxymethoxy)anilino]phenoxazin-3-one?
7-(4-hydroxyanilino)phenoxazin-3-one;7-[4-(methoxymethoxy)anilino]phenoxazin-3-one has a molecular weight of 652.66 g/mol, XLogP of 7.76, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hydroxyanilino)phenoxazin-3-one;7-[4-(methoxymethoxy)anilino]phenoxazin-3-one is sourced from PubChem (CID 157403825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).