3-[4-(4-chlorophenyl)-2-oxobutyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one

C26H28ClNO4 — CID 146880498

IUPAC3-[4-(4-chlorophenyl)-2-oxobutyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one
SMILESCc1c(OC2CCN(C)CC2)ccc2cc(CC(=O)CCc3ccc(Cl)cc3)c(=O)oc12
InChIInChI=1S/C26H28ClNO4/c1-17-24(31-23-11-13-28(2)14-12-23)10-6-19-15-20(26(30)32-25(17)19)16-22(29)9-5-18-3-7-21(27)8-4-18/h3-4,6-8,10,15,23H,5,9,11-14,16H2,1-2H3
InChIKeySSOJWGFMCHFTAF-UHFFFAOYSA-N
MW453.97 g/mol
LogP4.97
Rot. Bonds7

About 3-[4-(4-chlorophenyl)-2-oxobutyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one

3-[4-(4-chlorophenyl)-2-oxobutyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one (PubChem CID 146880498) has the molecular formula C26H28ClNO4 and a molecular weight of 453.97 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-2-oxobutyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-2-oxobutyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one
PubChem CID146880498
Molecular FormulaC26H28ClNO4
Molecular Weight453.97 g/mol
Exact Mass453.17
IUPAC Name3-[4-(4-chlorophenyl)-2-oxobutyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one
SMILESCc1c(OC2CCN(C)CC2)ccc2cc(CC(=O)CCc3ccc(Cl)cc3)c(=O)oc12
InChIInChI=1S/C26H28ClNO4/c1-17-24(31-23-11-13-28(2)14-12-23)10-6-19-15-20(26(30)32-25(17)19)16-22(29)9-5-18-3-7-21(27)8-4-18/h3-4,6-8,10,15,23H,5,9,11-14,16H2,1-2H3
InChIKeySSOJWGFMCHFTAF-UHFFFAOYSA-N
XLogP4.97
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-2-oxobutyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one?
The IUPAC name of 3-[4-(4-chlorophenyl)-2-oxobutyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one (CID 146880498) is 3-[4-(4-chlorophenyl)-2-oxobutyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-2-oxobutyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one?
The canonical SMILES for 3-[4-(4-chlorophenyl)-2-oxobutyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one is Cc1c(OC2CCN(C)CC2)ccc2cc(CC(=O)CCc3ccc(Cl)cc3)c(=O)oc12.
What is the InChIKey of 3-[4-(4-chlorophenyl)-2-oxobutyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one?
The InChIKey is SSOJWGFMCHFTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO4/c1-17-24(31-23-11-13-28(2)14-12-23)10-6-19-15-20(26(30)32-25(17)19)16-22(29)9-5-18-3-7-21(27)8-4-18/h3-4,6-8,10,15,23H,5,9,11-14,16H2,1-2H3.
What are the key properties of 3-[4-(4-chlorophenyl)-2-oxobutyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one?
3-[4-(4-chlorophenyl)-2-oxobutyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one has a molecular weight of 453.97 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-2-oxobutyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one is sourced from PubChem (CID 146880498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).