2'-(4-chloroanilino)-6'-(N-ethyl-4-propan-2-yloxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C38H33ClN2O4 — CID 155703262

IUPAC2'-(4-chloroanilino)-6'-(N-ethyl-4-propan-2-yloxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(c1ccc(OC(C)C)cc1)c1ccc2c(c1)Oc1cc(C)c(Nc3ccc(Cl)cc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C38H33ClN2O4/c1-5-41(27-14-17-29(18-15-27)43-23(2)3)28-16-19-32-36(21-28)44-35-20-24(4)34(40-26-12-10-25(39)11-13-26)22-33(35)38(32)31-9-7-6-8-30(31)37(42)45-38/h6-23,40H,5H2,1-4H3
InChIKeyQXZJXZBDUHRMQI-UHFFFAOYSA-N
MW617.15 g/mol
LogP9.91
Rot. Bonds7

About 2'-(4-chloroanilino)-6'-(N-ethyl-4-propan-2-yloxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

2'-(4-chloroanilino)-6'-(N-ethyl-4-propan-2-yloxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 155703262) has the molecular formula C38H33ClN2O4 and a molecular weight of 617.15 g/mol. Its IUPAC name is 2'-(4-chloroanilino)-6'-(N-ethyl-4-propan-2-yloxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-(4-chloroanilino)-6'-(N-ethyl-4-propan-2-yloxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID155703262
Molecular FormulaC38H33ClN2O4
Molecular Weight617.15 g/mol
Exact Mass616.21
IUPAC Name2'-(4-chloroanilino)-6'-(N-ethyl-4-propan-2-yloxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(c1ccc(OC(C)C)cc1)c1ccc2c(c1)Oc1cc(C)c(Nc3ccc(Cl)cc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C38H33ClN2O4/c1-5-41(27-14-17-29(18-15-27)43-23(2)3)28-16-19-32-36(21-28)44-35-20-24(4)34(40-26-12-10-25(39)11-13-26)22-33(35)38(32)31-9-7-6-8-30(31)37(42)45-38/h6-23,40H,5H2,1-4H3
InChIKeyQXZJXZBDUHRMQI-UHFFFAOYSA-N
XLogP9.91
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.15
LogP ≤ 59.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6'-[bis(2-methylpropyl)amino]-2'-(4-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703291
6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 23104127
2'-(4-chloroanilino)-6'-(N-hexyl-4-methylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703223
6'-(4-butyl-N-ethylanilino)-2'-(4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 165388684
2'-anilino-6'-(N-decyl-4-methoxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703210
2'-anilino-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139833516
2'-anilino-6'-(N,4-dibutylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703343
2'-(4-acetylanilino)-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139643327
2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium
CID 165104896
6'-[amino(butyl)amino]-2'-anilino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 143046498
2'-anilino-6'-[cyclohexyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15176949
2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647868

Frequently Asked Questions

What is the IUPAC name of 2'-(4-chloroanilino)-6'-(N-ethyl-4-propan-2-yloxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-(4-chloroanilino)-6'-(N-ethyl-4-propan-2-yloxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 155703262) is 2'-(4-chloroanilino)-6'-(N-ethyl-4-propan-2-yloxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-(4-chloroanilino)-6'-(N-ethyl-4-propan-2-yloxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-(4-chloroanilino)-6'-(N-ethyl-4-propan-2-yloxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(c1ccc(OC(C)C)cc1)c1ccc2c(c1)Oc1cc(C)c(Nc3ccc(Cl)cc3)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 2'-(4-chloroanilino)-6'-(N-ethyl-4-propan-2-yloxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is QXZJXZBDUHRMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33ClN2O4/c1-5-41(27-14-17-29(18-15-27)43-23(2)3)28-16-19-32-36(21-28)44-35-20-24(4)34(40-26-12-10-25(39)11-13-26)22-33(35)38(32)31-9-7-6-8-30(31)37(42)45-38/h6-23,40H,5H2,1-4H3.
What are the key properties of 2'-(4-chloroanilino)-6'-(N-ethyl-4-propan-2-yloxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-(4-chloroanilino)-6'-(N-ethyl-4-propan-2-yloxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 617.15 g/mol, XLogP of 9.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(4-chloroanilino)-6'-(N-ethyl-4-propan-2-yloxyanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 155703262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).