6'-[bis(2-methylpropyl)amino]-2'-(4-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C35H35ClN2O3 — CID 155703291

IUPAC6'-[bis(2-methylpropyl)amino]-2'-(4-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1cc2c(cc1Nc1ccc(Cl)cc1)C1(OC(=O)c3ccccc31)c1ccc(N(CC(C)C)CC(C)C)cc1O2
InChIInChI=1S/C35H35ClN2O3/c1-21(2)19-38(20-22(3)4)26-14-15-29-33(17-26)40-32-16-23(5)31(37-25-12-10-24(36)11-13-25)18-30(32)35(29)28-9-7-6-8-27(28)34(39)41-35/h6-18,21-22,37H,19-20H2,1-5H3
InChIKeyJAYHBNHWWPRTDT-UHFFFAOYSA-N
MW567.13 g/mol
LogP9.08
Rot. Bonds7

About 6'-[bis(2-methylpropyl)amino]-2'-(4-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

6'-[bis(2-methylpropyl)amino]-2'-(4-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 155703291) has the molecular formula C35H35ClN2O3 and a molecular weight of 567.13 g/mol. Its IUPAC name is 6'-[bis(2-methylpropyl)amino]-2'-(4-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name6'-[bis(2-methylpropyl)amino]-2'-(4-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID155703291
Molecular FormulaC35H35ClN2O3
Molecular Weight567.13 g/mol
Exact Mass566.23
IUPAC Name6'-[bis(2-methylpropyl)amino]-2'-(4-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1cc2c(cc1Nc1ccc(Cl)cc1)C1(OC(=O)c3ccccc31)c1ccc(N(CC(C)C)CC(C)C)cc1O2
InChIInChI=1S/C35H35ClN2O3/c1-21(2)19-38(20-22(3)4)26-14-15-29-33(17-26)40-32-16-23(5)31(37-25-12-10-24(36)11-13-25)18-30(32)35(29)28-9-7-6-8-27(28)34(39)41-35/h6-18,21-22,37H,19-20H2,1-5H3
InChIKeyJAYHBNHWWPRTDT-UHFFFAOYSA-N
XLogP9.08
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.13
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2'-(4-chloroanilino)-6'-(N-ethyl-4-propan-2-yloxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703262
2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15597022
2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139643327
2'-(4-chloroanilino)-6'-(N-hexyl-4-methylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703223
2'-anilino-3'-methyl-6'-(4-propan-2-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139806322
2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14366034
2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium
CID 165104896
6'-[heptyl(5-methylhexyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139882240
2'-anilino-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139833516
2'-anilino-6'-[ethenyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58607629
6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 23104127
6'-[amino(butyl)amino]-2'-anilino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 143046498

Frequently Asked Questions

What is the IUPAC name of 6'-[bis(2-methylpropyl)amino]-2'-(4-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 6'-[bis(2-methylpropyl)amino]-2'-(4-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 155703291) is 6'-[bis(2-methylpropyl)amino]-2'-(4-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 6'-[bis(2-methylpropyl)amino]-2'-(4-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 6'-[bis(2-methylpropyl)amino]-2'-(4-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is Cc1cc2c(cc1Nc1ccc(Cl)cc1)C1(OC(=O)c3ccccc31)c1ccc(N(CC(C)C)CC(C)C)cc1O2.
What is the InChIKey of 6'-[bis(2-methylpropyl)amino]-2'-(4-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is JAYHBNHWWPRTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN2O3/c1-21(2)19-38(20-22(3)4)26-14-15-29-33(17-26)40-32-16-23(5)31(37-25-12-10-24(36)11-13-25)18-30(32)35(29)28-9-7-6-8-27(28)34(39)41-35/h6-18,21-22,37H,19-20H2,1-5H3.
What are the key properties of 6'-[bis(2-methylpropyl)amino]-2'-(4-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
6'-[bis(2-methylpropyl)amino]-2'-(4-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 567.13 g/mol, XLogP of 9.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-[bis(2-methylpropyl)amino]-2'-(4-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 155703291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).