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

C27H17ClFNO3 — CID 67104201

IUPAC3'-chloro-6'-(4-fluoro-2-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1cc(F)ccc1Nc1ccc2c(c1)Oc1cc(Cl)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C27H17ClFNO3/c1-15-12-17(29)7-11-23(15)30-18-8-10-22-25(14-18)32-24-13-16(28)6-9-21(24)27(22)20-5-3-2-4-19(20)26(31)33-27/h2-14,30H,1H3
InChIKeyIZJOLGVCISBJPN-UHFFFAOYSA-N
MW457.89 g/mol
LogP7.10
Rot. Bonds2

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

3'-chloro-6'-(4-fluoro-2-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 67104201) has the molecular formula C27H17ClFNO3 and a molecular weight of 457.89 g/mol. Its IUPAC name is 3'-chloro-6'-(4-fluoro-2-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3'-chloro-6'-(4-fluoro-2-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID67104201
Molecular FormulaC27H17ClFNO3
Molecular Weight457.89 g/mol
Exact Mass457.09
IUPAC Name3'-chloro-6'-(4-fluoro-2-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1cc(F)ccc1Nc1ccc2c(c1)Oc1cc(Cl)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C27H17ClFNO3/c1-15-12-17(29)7-11-23(15)30-18-8-10-22-25(14-18)32-24-13-16(28)6-9-21(24)27(22)20-5-3-2-4-19(20)26(31)33-27/h2-14,30H,1H3
InChIKeyIZJOLGVCISBJPN-UHFFFAOYSA-N
XLogP7.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.89
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3'-chloro-6'-(4-fluoro-2-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3'-chloro-6'-(4-fluoro-2-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 67104201) is 3'-chloro-6'-(4-fluoro-2-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3'-chloro-6'-(4-fluoro-2-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3'-chloro-6'-(4-fluoro-2-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is Cc1cc(F)ccc1Nc1ccc2c(c1)Oc1cc(Cl)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of 3'-chloro-6'-(4-fluoro-2-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is IZJOLGVCISBJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClFNO3/c1-15-12-17(29)7-11-23(15)30-18-8-10-22-25(14-18)32-24-13-16(28)6-9-21(24)27(22)20-5-3-2-4-19(20)26(31)33-27/h2-14,30H,1H3.
What are the key properties of 3'-chloro-6'-(4-fluoro-2-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
3'-chloro-6'-(4-fluoro-2-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 457.89 g/mol, XLogP of 7.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-chloro-6'-(4-fluoro-2-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 67104201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).