2-acetyl-7-(4-methylanilino)-14H-naphtho[3,2-a]phenoxazine-8,13-dione

C29H20N2O4 — CID 101061344

IUPAC2-acetyl-7-(4-methylanilino)-14H-naphtho[3,2-a]phenoxazine-8,13-dione
SMILESCC(=O)c1ccc2oc3cc(Nc4ccc(C)cc4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1
InChIInChI=1S/C29H20N2O4/c1-15-7-10-18(11-8-15)30-22-14-24-27(31-21-13-17(16(2)32)9-12-23(21)35-24)26-25(22)28(33)19-5-3-4-6-20(19)29(26)34/h3-14,30-31H,1-2H3
InChIKeyOFOWBCNETXUJTQ-UHFFFAOYSA-N
MW460.49 g/mol
LogP6.20
Rot. Bonds3

About 2-acetyl-7-(4-methylanilino)-14H-naphtho[3,2-a]phenoxazine-8,13-dione

2-acetyl-7-(4-methylanilino)-14H-naphtho[3,2-a]phenoxazine-8,13-dione (PubChem CID 101061344) has the molecular formula C29H20N2O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-acetyl-7-(4-methylanilino)-14H-naphtho[3,2-a]phenoxazine-8,13-dione.

Molecular Properties

Compound Name2-acetyl-7-(4-methylanilino)-14H-naphtho[3,2-a]phenoxazine-8,13-dione
PubChem CID101061344
Molecular FormulaC29H20N2O4
Molecular Weight460.49 g/mol
Exact Mass460.14
IUPAC Name2-acetyl-7-(4-methylanilino)-14H-naphtho[3,2-a]phenoxazine-8,13-dione
SMILESCC(=O)c1ccc2oc3cc(Nc4ccc(C)cc4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1
InChIInChI=1S/C29H20N2O4/c1-15-7-10-18(11-8-15)30-22-14-24-27(31-21-13-17(16(2)32)9-12-23(21)35-24)26-25(22)28(33)19-5-3-4-6-20(19)29(26)34/h3-14,30-31H,1-2H3
InChIKeyOFOWBCNETXUJTQ-UHFFFAOYSA-N
XLogP6.20
TPSA92.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.49
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7-[3-(3,3-dimethylpiperidin-1-yl)propylamino]-2-methyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione
CID 3410555
7-hydroxy-2-methyl-8,13-dioxo-14H-naphtho[2,3-a]phenoxazine-3-sulfonyl chloride
CID 56630321
N-[2-(4-methylanilino)phenyl]acetamide
CID 21106134
N-[2-(4-methylanilino)phenyl]-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108803154
N-(9-oxoxanthen-2-yl)acetamide
CID 72793124
7-(furan-2-ylmethylamino)-1-methyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione
CID 4586957
14,29-dimethyl-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone
CID 20679827
1-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)ethanone
CID 170226916
1-naphtho[2,1-b][1]benzofuran-9-ylethanone
CID 170226949
7-[3-[benzyl(methyl)amino]propylamino]-3-tert-butyl-14H-naphtho[3,2-a]phenoxazine-8,13-dione
CID 5195927
1-(9-sulfanylidenexanthen-2-yl)ethanone
CID 88754830
5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659730

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-7-(4-methylanilino)-14H-naphtho[3,2-a]phenoxazine-8,13-dione?
The IUPAC name of 2-acetyl-7-(4-methylanilino)-14H-naphtho[3,2-a]phenoxazine-8,13-dione (CID 101061344) is 2-acetyl-7-(4-methylanilino)-14H-naphtho[3,2-a]phenoxazine-8,13-dione.
What is the SMILES notation for 2-acetyl-7-(4-methylanilino)-14H-naphtho[3,2-a]phenoxazine-8,13-dione?
The canonical SMILES for 2-acetyl-7-(4-methylanilino)-14H-naphtho[3,2-a]phenoxazine-8,13-dione is CC(=O)c1ccc2oc3cc(Nc4ccc(C)cc4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1.
What is the InChIKey of 2-acetyl-7-(4-methylanilino)-14H-naphtho[3,2-a]phenoxazine-8,13-dione?
The InChIKey is OFOWBCNETXUJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2O4/c1-15-7-10-18(11-8-15)30-22-14-24-27(31-21-13-17(16(2)32)9-12-23(21)35-24)26-25(22)28(33)19-5-3-4-6-20(19)29(26)34/h3-14,30-31H,1-2H3.
What are the key properties of 2-acetyl-7-(4-methylanilino)-14H-naphtho[3,2-a]phenoxazine-8,13-dione?
2-acetyl-7-(4-methylanilino)-14H-naphtho[3,2-a]phenoxazine-8,13-dione has a molecular weight of 460.49 g/mol, XLogP of 6.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-7-(4-methylanilino)-14H-naphtho[3,2-a]phenoxazine-8,13-dione is sourced from PubChem (CID 101061344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).