3'-chloro-7-(2-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C27H18ClNO4 — CID 91096050

IUPAC3'-chloro-7-(2-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCOc1ccccc1Nc1cccc2c1C(=O)OC21c2ccccc2Oc2cc(Cl)ccc21
InChIInChI=1S/C27H18ClNO4/c1-31-23-12-5-3-9-20(23)29-21-10-6-8-19-25(21)26(30)33-27(19)17-7-2-4-11-22(17)32-24-15-16(28)13-14-18(24)27/h2-15,29H,1H3
InChIKeyVRVWXSKNYSCZQC-UHFFFAOYSA-N
MW455.90 g/mol
LogP6.66
Rot. Bonds3

About 3'-chloro-7-(2-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

3'-chloro-7-(2-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 91096050) has the molecular formula C27H18ClNO4 and a molecular weight of 455.90 g/mol. Its IUPAC name is 3'-chloro-7-(2-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3'-chloro-7-(2-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID91096050
Molecular FormulaC27H18ClNO4
Molecular Weight455.90 g/mol
Exact Mass455.09
IUPAC Name3'-chloro-7-(2-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCOc1ccccc1Nc1cccc2c1C(=O)OC21c2ccccc2Oc2cc(Cl)ccc21
InChIInChI=1S/C27H18ClNO4/c1-31-23-12-5-3-9-20(23)29-21-10-6-8-19-25(21)26(30)33-27(19)17-7-2-4-11-22(17)32-24-15-16(28)13-14-18(24)27/h2-15,29H,1H3
InChIKeyVRVWXSKNYSCZQC-UHFFFAOYSA-N
XLogP6.66
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.90
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-methoxy-N-(2-methoxyphenyl)aniline
CID 10038418
5-chloro-2-methoxy-N-(2-methoxyphenyl)aniline
CID 10264756
3'-(diethylamino)-7-(octylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18781873
5-chloro-N-(2-chlorophenyl)-2-methoxyaniline
CID 82536966
[6'-acetyloxy-4-(aminomethylamino)-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
CID 91124860
4-(4-chloroanilino)-7-(dipentylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 69490177
3',6'-dihydroxy-7-(methoxymethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154937336
3'-chloro-6'-[4-[methyl(propyl)amino]anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496104
1'-(2-chloroanilino)-6'-(4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139761193
2-bromo-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide
CID 18408292
2,3-dichloro-N-(2-methoxyphenyl)aniline
CID 82537063
2'-(4-chloroanilino)-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15597022

Frequently Asked Questions

What is the IUPAC name of 3'-chloro-7-(2-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3'-chloro-7-(2-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 91096050) is 3'-chloro-7-(2-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3'-chloro-7-(2-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3'-chloro-7-(2-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is COc1ccccc1Nc1cccc2c1C(=O)OC21c2ccccc2Oc2cc(Cl)ccc21.
What is the InChIKey of 3'-chloro-7-(2-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is VRVWXSKNYSCZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClNO4/c1-31-23-12-5-3-9-20(23)29-21-10-6-8-19-25(21)26(30)33-27(19)17-7-2-4-11-22(17)32-24-15-16(28)13-14-18(24)27/h2-15,29H,1H3.
What are the key properties of 3'-chloro-7-(2-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
3'-chloro-7-(2-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 455.90 g/mol, XLogP of 6.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-chloro-7-(2-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 91096050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).