methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate

C26H25NO3 — CID 58640833

IUPACmethyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
SMILESCC/N=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)OC)c-2cc1C
InChIInChI=1S/C26H25NO3/c1-6-27-22-14-24-21(12-17(22)4)25(18-9-7-8-10-19(18)26(28)29-5)20-11-15(2)16(3)13-23(20)30-24/h7-14H,6H2,1-5H3/b27-22+
InChIKeyQGBPTRMDAKJDBD-HPNDGRJYSA-N
MW399.49 g/mol
LogP5.84
Rot. Bonds3

About methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate

methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate (PubChem CID 58640833) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
PubChem CID58640833
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Namemethyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
SMILESCC/N=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)OC)c-2cc1C
InChIInChI=1S/C26H25NO3/c1-6-27-22-14-24-21(12-17(22)4)25(18-9-7-8-10-19(18)26(28)29-5)20-11-15(2)16(3)13-23(20)30-24/h7-14H,6H2,1-5H3/b27-22+
InChIKeyQGBPTRMDAKJDBD-HPNDGRJYSA-N
XLogP5.84
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 90471804
methyl 2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
CID 102520268
ethyl 2-[3-ethylimino-6-[ethyl(3-triethoxysilylpropylcarbamoyl)amino]-2,7-dimethylxanthen-9-yl]benzoate
CID 136835063
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 70468877
(2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
CID 87618385
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 122632683
(2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
CID 159685646
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 145172301
9-(2-ethoxyphenyl)-N-ethyl-6-ethylimino-2,7-dimethylxanthen-3-amine
CID 129014576
2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid
CID 144836869
benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate
CID 102005998
methyl 6-[[2-(4,5-dideuterio-3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
CID 87619727

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate?
The IUPAC name of methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate (CID 58640833) is methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate.
What is the SMILES notation for methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate?
The canonical SMILES for methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate is CC/N=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)OC)c-2cc1C.
What is the InChIKey of methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate?
The InChIKey is QGBPTRMDAKJDBD-HPNDGRJYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-6-27-22-14-24-21(12-17(22)4)25(18-9-7-8-10-19(18)26(28)29-5)20-11-15(2)16(3)13-23(20)30-24/h7-14H,6H2,1-5H3/b27-22+.
What are the key properties of methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate?
methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate has a molecular weight of 399.49 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate is sourced from PubChem (CID 58640833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).