8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one

C26H28ClFN2O4 — CID 86275675

IUPAC8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one
SMILESCC1CC(=O)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)c(Cl)c2O1
InChIInChI=1S/C26H28ClFN2O4/c1-16-14-21(31)19-6-7-22(24(27)26(19)33-16)32-13-3-2-10-30-11-8-17(9-12-30)25-20-5-4-18(28)15-23(20)34-29-25/h4-7,15-17H,2-3,8-14H2,1H3
InChIKeyMGIPLSRNTCABAG-UHFFFAOYSA-N
MW486.97 g/mol
LogP6.01
Rot. Bonds7

About 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one

8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one (PubChem CID 86275675) has the molecular formula C26H28ClFN2O4 and a molecular weight of 486.97 g/mol. Its IUPAC name is 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one
PubChem CID86275675
Molecular FormulaC26H28ClFN2O4
Molecular Weight486.97 g/mol
Exact Mass486.17
IUPAC Name8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one
SMILESCC1CC(=O)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)c(Cl)c2O1
InChIInChI=1S/C26H28ClFN2O4/c1-16-14-21(31)19-6-7-22(24(27)26(19)33-16)32-13-3-2-10-30-11-8-17(9-12-30)25-20-5-4-18(28)15-23(20)34-29-25/h4-7,15-17H,2-3,8-14H2,1H3
InChIKeyMGIPLSRNTCABAG-UHFFFAOYSA-N
XLogP6.01
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.97
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one?
The IUPAC name of 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one (CID 86275675) is 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one?
The canonical SMILES for 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one is CC1CC(=O)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)c(Cl)c2O1.
What is the InChIKey of 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one?
The InChIKey is MGIPLSRNTCABAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN2O4/c1-16-14-21(31)19-6-7-22(24(27)26(19)33-16)32-13-3-2-10-30-11-8-17(9-12-30)25-20-5-4-18(28)15-23(20)34-29-25/h4-7,15-17H,2-3,8-14H2,1H3.
What are the key properties of 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one?
8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one has a molecular weight of 486.97 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 86275675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).