2'-[5-[ethyl(oxolan-2-ylmethyl)amino]-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one

C34H32N2O4 — CID 140514163

IUPAC2'-[5-[ethyl(oxolan-2-ylmethyl)amino]-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC1CCCO1)c1ccc(C)c(Nc2ccc3c(c2)C2(OC(=O)c4ccccc42)c2ccccc2O3)c1
InChIInChI=1S/C34H32N2O4/c1-3-36(21-25-9-8-18-38-25)24-16-14-22(2)30(20-24)35-23-15-17-32-29(19-23)34(28-12-6-7-13-31(28)39-32)27-11-5-4-10-26(27)33(37)40-34/h4-7,10-17,19-20,25,35H,3,8-9,18,21H2,1-2H3
InChIKeyWJUXGDBDCWMDFP-UHFFFAOYSA-N
MW532.64 g/mol
LogP7.31
Rot. Bonds6

About 2'-[5-[ethyl(oxolan-2-ylmethyl)amino]-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one

2'-[5-[ethyl(oxolan-2-ylmethyl)amino]-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 140514163) has the molecular formula C34H32N2O4 and a molecular weight of 532.64 g/mol. Its IUPAC name is 2'-[5-[ethyl(oxolan-2-ylmethyl)amino]-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-[5-[ethyl(oxolan-2-ylmethyl)amino]-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID140514163
Molecular FormulaC34H32N2O4
Molecular Weight532.64 g/mol
Exact Mass532.24
IUPAC Name2'-[5-[ethyl(oxolan-2-ylmethyl)amino]-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC1CCCO1)c1ccc(C)c(Nc2ccc3c(c2)C2(OC(=O)c4ccccc42)c2ccccc2O3)c1
InChIInChI=1S/C34H32N2O4/c1-3-36(21-25-9-8-18-38-25)24-16-14-22(2)30(20-24)35-23-15-17-32-29(19-23)34(28-12-6-7-13-31(28)39-32)27-11-5-4-10-26(27)33(37)40-34/h4-7,10-17,19-20,25,35H,3,8-9,18,21H2,1-2H3
InChIKeyWJUXGDBDCWMDFP-UHFFFAOYSA-N
XLogP7.31
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2'-[5-[ethyl(oxolan-2-ylmethyl)amino]-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

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Related Compounds

(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
2'-(3-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727143
(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360871
(3S)-2'-(3-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 40737025
1-N-ethyl-3-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
CID 57108655
3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11422222
7-[4-(diethylamino)-2-methylphenyl]-7-[4-[ethyl(oxolan-2-ylmethyl)amino]phenyl]furo[3,4-b]pyridin-5-one
CID 139802330
2'-anilino-6'-(diethylamino)-3'-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140525779
3'-(diethylamino)-2'-methyl-6'-(oxolan-2-yloxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 146600217
2'-anilino-1'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139663204
6'-[2,2-dimethylpropyl(propyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139882231
17'-(diethylamino)-9'-ethylspiro[2-benzofuran-3,13'-20-oxa-9-azapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,4(8),10,14(19),15,17-heptaene]-1-one
CID 10345009

Frequently Asked Questions

What is the IUPAC name of 2'-[5-[ethyl(oxolan-2-ylmethyl)amino]-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-[5-[ethyl(oxolan-2-ylmethyl)amino]-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 140514163) is 2'-[5-[ethyl(oxolan-2-ylmethyl)amino]-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-[5-[ethyl(oxolan-2-ylmethyl)amino]-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-[5-[ethyl(oxolan-2-ylmethyl)amino]-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(CC1CCCO1)c1ccc(C)c(Nc2ccc3c(c2)C2(OC(=O)c4ccccc42)c2ccccc2O3)c1.
What is the InChIKey of 2'-[5-[ethyl(oxolan-2-ylmethyl)amino]-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is WJUXGDBDCWMDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O4/c1-3-36(21-25-9-8-18-38-25)24-16-14-22(2)30(20-24)35-23-15-17-32-29(19-23)34(28-12-6-7-13-31(28)39-32)27-11-5-4-10-26(27)33(37)40-34/h4-7,10-17,19-20,25,35H,3,8-9,18,21H2,1-2H3.
What are the key properties of 2'-[5-[ethyl(oxolan-2-ylmethyl)amino]-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-[5-[ethyl(oxolan-2-ylmethyl)amino]-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 532.64 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[5-[ethyl(oxolan-2-ylmethyl)amino]-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 140514163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).