1,2-dimethyl-4-(4,8,12-trimethyltrideca-3,7,11-trienyl)phenoxazin-3-one

C30H37NO2 — CID 123769442

IUPAC1,2-dimethyl-4-(4,8,12-trimethyltrideca-3,7,11-trienyl)phenoxazin-3-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCc1c2oc3ccccc3nc-2c(C)c(C)c1=O
InChIInChI=1S/C30H37NO2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-25-29(32)24(6)23(5)28-30(25)33-27-19-8-7-18-26(27)31-28/h7-8,12,14,16,18-19H,9-11,13,15,17H2,1-6H3
InChIKeyNRUPIKCKRUEPSG-UHFFFAOYSA-N
MW443.63 g/mol
LogP8.26
Rot. Bonds9

About 1,2-dimethyl-4-(4,8,12-trimethyltrideca-3,7,11-trienyl)phenoxazin-3-one

1,2-dimethyl-4-(4,8,12-trimethyltrideca-3,7,11-trienyl)phenoxazin-3-one (PubChem CID 123769442) has the molecular formula C30H37NO2 and a molecular weight of 443.63 g/mol. Its IUPAC name is 1,2-dimethyl-4-(4,8,12-trimethyltrideca-3,7,11-trienyl)phenoxazin-3-one.

Molecular Properties

Compound Name1,2-dimethyl-4-(4,8,12-trimethyltrideca-3,7,11-trienyl)phenoxazin-3-one
PubChem CID123769442
Molecular FormulaC30H37NO2
Molecular Weight443.63 g/mol
Exact Mass443.28
IUPAC Name1,2-dimethyl-4-(4,8,12-trimethyltrideca-3,7,11-trienyl)phenoxazin-3-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCc1c2oc3ccccc3nc-2c(C)c(C)c1=O
InChIInChI=1S/C30H37NO2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-25-29(32)24(6)23(5)28-30(25)33-27-19-8-7-18-26(27)31-28/h7-8,12,14,16,18-19H,9-11,13,15,17H2,1-6H3
InChIKeyNRUPIKCKRUEPSG-UHFFFAOYSA-N
XLogP8.26
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one
CID 54683686
1-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]benzene
CID 15545601
2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-3-phenylmethoxy-7-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromen-4-one
CID 76724952
3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 53484007
(2S,5E)-2-(5-hydroxy-1-benzofuran-2-yl)-6,10-dimethylundeca-5,9-dienoic acid
CID 163043900
(2R)-4-(4,8-dimethylnona-3,7-dienyl)-2-hydroxy-2H-furan-5-one
CID 162932378
1,2-dimethyl-4-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenoxazin-3-one
CID 142400838
2-methyl-3-[(2E,6Z,10Z,14E,18E,22E,26Z,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]naphthalene-1,4-diol
CID 172914185
2-methyl-3-[(2E,6E,10Z,14E,18Z,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-diol
CID 163201273
ethane;2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-3-methylnaphthalene-1,4-diol
CID 144787594
2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phthalazine-1,4-dione
CID 164623585
3-(4,8-dimethylnona-3,7-dienyl)-5-methyl-1,2-oxazole
CID 123367070

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-(4,8,12-trimethyltrideca-3,7,11-trienyl)phenoxazin-3-one?
The IUPAC name of 1,2-dimethyl-4-(4,8,12-trimethyltrideca-3,7,11-trienyl)phenoxazin-3-one (CID 123769442) is 1,2-dimethyl-4-(4,8,12-trimethyltrideca-3,7,11-trienyl)phenoxazin-3-one.
What is the SMILES notation for 1,2-dimethyl-4-(4,8,12-trimethyltrideca-3,7,11-trienyl)phenoxazin-3-one?
The canonical SMILES for 1,2-dimethyl-4-(4,8,12-trimethyltrideca-3,7,11-trienyl)phenoxazin-3-one is CC(C)=CCCC(C)=CCCC(C)=CCCc1c2oc3ccccc3nc-2c(C)c(C)c1=O.
What is the InChIKey of 1,2-dimethyl-4-(4,8,12-trimethyltrideca-3,7,11-trienyl)phenoxazin-3-one?
The InChIKey is NRUPIKCKRUEPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-25-29(32)24(6)23(5)28-30(25)33-27-19-8-7-18-26(27)31-28/h7-8,12,14,16,18-19H,9-11,13,15,17H2,1-6H3.
What are the key properties of 1,2-dimethyl-4-(4,8,12-trimethyltrideca-3,7,11-trienyl)phenoxazin-3-one?
1,2-dimethyl-4-(4,8,12-trimethyltrideca-3,7,11-trienyl)phenoxazin-3-one has a molecular weight of 443.63 g/mol, XLogP of 8.26, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-(4,8,12-trimethyltrideca-3,7,11-trienyl)phenoxazin-3-one is sourced from PubChem (CID 123769442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).