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

C27H27NO3 — CID 58120344

IUPACethyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
SMILESCC/N=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C
InChIInChI=1S/C27H27NO3/c1-6-28-23-15-25-22(13-18(23)5)26(21-12-16(3)17(4)14-24(21)31-25)19-10-8-9-11-20(19)27(29)30-7-2/h8-15H,6-7H2,1-5H3/b28-23+
InChIKeyBUUZOBZJRGRXDR-WEMUOSSPSA-N
MW413.52 g/mol
LogP6.23
Rot. Bonds4

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

ethyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate (PubChem CID 58120344) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is ethyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
PubChem CID58120344
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Nameethyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
SMILESCC/N=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C
InChIInChI=1S/C27H27NO3/c1-6-28-23-15-25-22(13-18(23)5)26(21-12-16(3)17(4)14-24(21)31-25)19-10-8-9-11-20(19)27(29)30-7-2/h8-15H,6-7H2,1-5H3/b28-23+
InChIKeyBUUZOBZJRGRXDR-WEMUOSSPSA-N
XLogP6.23
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 56.23
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate?
The IUPAC name of ethyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate (CID 58120344) is ethyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate.
What is the SMILES notation for ethyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate?
The canonical SMILES for ethyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate is CC/N=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C.
What is the InChIKey of ethyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate?
The InChIKey is BUUZOBZJRGRXDR-WEMUOSSPSA-N. The full InChI is InChI=1S/C27H27NO3/c1-6-28-23-15-25-22(13-18(23)5)26(21-12-16(3)17(4)14-24(21)31-25)19-10-8-9-11-20(19)27(29)30-7-2/h8-15H,6-7H2,1-5H3/b28-23+.
What are the key properties of ethyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate?
ethyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate has a molecular weight of 413.52 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate is sourced from PubChem (CID 58120344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).