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

C33H23ClN2O3 — CID 139761193

IUPAC1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1ccc(Nc2ccc3c(c2)Oc2cccc(Nc4ccccc4Cl)c2C32OC(=O)c3ccccc32)cc1
InChIInChI=1S/C33H23ClN2O3/c1-20-13-15-21(16-14-20)35-22-17-18-25-30(19-22)38-29-12-6-11-28(36-27-10-5-4-9-26(27)34)31(29)33(25)24-8-3-2-7-23(24)32(37)39-33/h2-19,35-36H,1H3
InChIKeyNNPNLTVFXZZMGD-UHFFFAOYSA-N
MW531.01 g/mol
LogP8.70
Rot. Bonds4

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

1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139761193) has the molecular formula C33H23ClN2O3 and a molecular weight of 531.01 g/mol. Its IUPAC name is 1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139761193
Molecular FormulaC33H23ClN2O3
Molecular Weight531.01 g/mol
Exact Mass530.14
IUPAC Name1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1ccc(Nc2ccc3c(c2)Oc2cccc(Nc4ccccc4Cl)c2C32OC(=O)c3ccccc32)cc1
InChIInChI=1S/C33H23ClN2O3/c1-20-13-15-21(16-14-20)35-22-17-18-25-30(19-22)38-29-12-6-11-28(36-27-10-5-4-9-26(27)34)31(29)33(25)24-8-3-2-7-23(24)32(37)39-33/h2-19,35-36H,1H3
InChIKeyNNPNLTVFXZZMGD-UHFFFAOYSA-N
XLogP8.70
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.01
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7'-amino-1'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727176
2'-(2-chloroanilino)-6'-(propylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139908252
3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 21242146
4-(2,5-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70408753
6'-(diethylamino)-1'-(2-fluoroanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139769566
3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11422222
7'-amino-1'-(2-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727183
6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496086
2'-anilino-3'-methyl-6'-(4-propan-2-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139806322
3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496104
6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154599804
3'-(butylamino)-7'-(2-chloroanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139972196

Frequently Asked Questions

What is the IUPAC name of 1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139761193) is 1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is Cc1ccc(Nc2ccc3c(c2)Oc2cccc(Nc4ccccc4Cl)c2C32OC(=O)c3ccccc32)cc1.
What is the InChIKey of 1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is NNPNLTVFXZZMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23ClN2O3/c1-20-13-15-21(16-14-20)35-22-17-18-25-30(19-22)38-29-12-6-11-28(36-27-10-5-4-9-26(27)34)31(29)33(25)24-8-3-2-7-23(24)32(37)39-33/h2-19,35-36H,1H3.
What are the key properties of 1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 531.01 g/mol, XLogP of 8.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139761193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).