ethyl 2'-anilino-6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate

C33H30N2O5 — CID 21156051

IUPACethyl 2'-anilino-6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(N(CC)CC)cc2Oc2ccc(Nc3ccccc3)cc21
InChIInChI=1S/C33H30N2O5/c1-4-35(5-2)24-14-16-27-30(20-24)39-29-17-13-23(34-22-10-8-7-9-11-22)19-28(29)33(27)26-15-12-21(31(36)38-6-3)18-25(26)32(37)40-33/h7-20,34H,4-6H2,1-3H3
InChIKeyJVBDNPRCZJKROM-UHFFFAOYSA-N
MW534.61 g/mol
LogP7.02
Rot. Bonds7

About ethyl 2'-anilino-6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate

ethyl 2'-anilino-6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate (PubChem CID 21156051) has the molecular formula C33H30N2O5 and a molecular weight of 534.61 g/mol. Its IUPAC name is ethyl 2'-anilino-6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate.

Molecular Properties

Compound Nameethyl 2'-anilino-6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
PubChem CID21156051
Molecular FormulaC33H30N2O5
Molecular Weight534.61 g/mol
Exact Mass534.22
IUPAC Nameethyl 2'-anilino-6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(N(CC)CC)cc2Oc2ccc(Nc3ccccc3)cc21
InChIInChI=1S/C33H30N2O5/c1-4-35(5-2)24-14-16-27-30(20-24)39-29-17-13-23(34-22-10-8-7-9-11-22)19-28(29)33(27)26-15-12-21(31(36)38-6-3)18-25(26)32(37)40-33/h7-20,34H,4-6H2,1-3H3
InChIKeyJVBDNPRCZJKROM-UHFFFAOYSA-N
XLogP7.02
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2'-anilino-6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate?
The IUPAC name of ethyl 2'-anilino-6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate (CID 21156051) is ethyl 2'-anilino-6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate.
What is the SMILES notation for ethyl 2'-anilino-6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate?
The canonical SMILES for ethyl 2'-anilino-6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate is CCOC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(N(CC)CC)cc2Oc2ccc(Nc3ccccc3)cc21.
What is the InChIKey of ethyl 2'-anilino-6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate?
The InChIKey is JVBDNPRCZJKROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O5/c1-4-35(5-2)24-14-16-27-30(20-24)39-29-17-13-23(34-22-10-8-7-9-11-22)19-28(29)33(27)26-15-12-21(31(36)38-6-3)18-25(26)32(37)40-33/h7-20,34H,4-6H2,1-3H3.
What are the key properties of ethyl 2'-anilino-6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate?
ethyl 2'-anilino-6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate has a molecular weight of 534.61 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2'-anilino-6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate is sourced from PubChem (CID 21156051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).