6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C30H25NO3 — CID 154599804

IUPAC6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCc1cc(C)ccc1Nc1ccc2c(c1)Oc1ccc(C)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C30H25NO3/c1-4-20-15-18(2)9-13-26(20)31-21-11-12-24-28(17-21)33-27-14-10-19(3)16-25(27)30(24)23-8-6-5-7-22(23)29(32)34-30/h5-17,31H,4H2,1-3H3
InChIKeyRLRDLFGFQWANPI-UHFFFAOYSA-N
MW447.53 g/mol
LogP7.18
Rot. Bonds3

About 6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 154599804) has the molecular formula C30H25NO3 and a molecular weight of 447.53 g/mol. Its IUPAC name is 6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID154599804
Molecular FormulaC30H25NO3
Molecular Weight447.53 g/mol
Exact Mass447.18
IUPAC Name6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCc1cc(C)ccc1Nc1ccc2c(c1)Oc1ccc(C)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C30H25NO3/c1-4-20-15-18(2)9-13-26(20)31-21-11-12-24-28(17-21)33-27-14-10-19(3)16-25(27)30(24)23-8-6-5-7-22(23)29(32)34-30/h5-17,31H,4H2,1-3H3
InChIKeyRLRDLFGFQWANPI-UHFFFAOYSA-N
XLogP7.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7'-amino-1'-(2-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727183
2'-(3-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727143
2'-(2-chloroanilino)-6'-(propylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139908252
3',6'-bis[(2,4-dimethylphenyl)methylamino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58252919
3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11422222
(3S)-2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 86306490
3'-(butylamino)-7'-(2-chloroanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139972196
6'-(diethylamino)-2'-(2-ethoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647861
6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496086
(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360871
3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 21242146
7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727176

Frequently Asked Questions

What is the IUPAC name of 6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 154599804) is 6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCc1cc(C)ccc1Nc1ccc2c(c1)Oc1ccc(C)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is RLRDLFGFQWANPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO3/c1-4-20-15-18(2)9-13-26(20)31-21-11-12-24-28(17-21)33-27-14-10-19(3)16-25(27)30(24)23-8-6-5-7-22(23)29(32)34-30/h5-17,31H,4H2,1-3H3.
What are the key properties of 6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 447.53 g/mol, XLogP of 7.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 154599804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).