2'-(2-chloroanilino)-6'-(cyclohexylamino)-5'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C33H29ClN2O3 — CID 59943366

IUPAC2'-(2-chloroanilino)-6'-(cyclohexylamino)-5'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1c(NC2CCCCC2)ccc2c1Oc1ccc(Nc3ccccc3Cl)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C33H29ClN2O3/c1-20-28(35-21-9-3-2-4-10-21)17-16-25-31(20)38-30-18-15-22(36-29-14-8-7-13-27(29)34)19-26(30)33(25)24-12-6-5-11-23(24)32(37)39-33/h5-8,11-19,21,35-36H,2-4,9-10H2,1H3
InChIKeyDPHQOYKFIDALNS-UHFFFAOYSA-N
MW537.06 g/mol
LogP8.70
Rot. Bonds4

About 2'-(2-chloroanilino)-6'-(cyclohexylamino)-5'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

2'-(2-chloroanilino)-6'-(cyclohexylamino)-5'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 59943366) has the molecular formula C33H29ClN2O3 and a molecular weight of 537.06 g/mol. Its IUPAC name is 2'-(2-chloroanilino)-6'-(cyclohexylamino)-5'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-(2-chloroanilino)-6'-(cyclohexylamino)-5'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID59943366
Molecular FormulaC33H29ClN2O3
Molecular Weight537.06 g/mol
Exact Mass536.19
IUPAC Name2'-(2-chloroanilino)-6'-(cyclohexylamino)-5'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1c(NC2CCCCC2)ccc2c1Oc1ccc(Nc3ccccc3Cl)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C33H29ClN2O3/c1-20-28(35-21-9-3-2-4-10-21)17-16-25-31(20)38-30-18-15-22(36-29-14-8-7-13-27(29)34)19-26(30)33(25)24-12-6-5-11-23(24)32(37)39-33/h5-8,11-19,21,35-36H,2-4,9-10H2,1H3
InChIKeyDPHQOYKFIDALNS-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 ≤ 500537.06
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2'-(2-chloroanilino)-6'-(propylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139908252
3'-(butylamino)-7'-(2-chloroanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139972196
1'-(cyclohexylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139649325
2'-(3-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727143
6'-(2-ethyl-4-methylanilino)-2'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154599804
1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139761193
2'-[5-[ethyl(oxolan-2-ylmethyl)amino]-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140514163
2'-[4-chloro-5-(dipentylamino)-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140880562
6'-(diethylamino)-2'-(2-ethoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647861
2'-anilino-6'-[cyclohexyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15176949
2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15597022
4-anilino-7-(cyclohexylamino)-5-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70501176

Frequently Asked Questions

What is the IUPAC name of 2'-(2-chloroanilino)-6'-(cyclohexylamino)-5'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-(2-chloroanilino)-6'-(cyclohexylamino)-5'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 59943366) is 2'-(2-chloroanilino)-6'-(cyclohexylamino)-5'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-(2-chloroanilino)-6'-(cyclohexylamino)-5'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-(2-chloroanilino)-6'-(cyclohexylamino)-5'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is Cc1c(NC2CCCCC2)ccc2c1Oc1ccc(Nc3ccccc3Cl)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 2'-(2-chloroanilino)-6'-(cyclohexylamino)-5'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is DPHQOYKFIDALNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN2O3/c1-20-28(35-21-9-3-2-4-10-21)17-16-25-31(20)38-30-18-15-22(36-29-14-8-7-13-27(29)34)19-26(30)33(25)24-12-6-5-11-23(24)32(37)39-33/h5-8,11-19,21,35-36H,2-4,9-10H2,1H3.
What are the key properties of 2'-(2-chloroanilino)-6'-(cyclohexylamino)-5'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-(2-chloroanilino)-6'-(cyclohexylamino)-5'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 537.06 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 2'-(2-chloroanilino)-6'-(cyclohexylamino)-5'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 59943366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).