6-chloro-4-[[4-(4-chlorobenzoyl)piperidin-1-yl]methyl]-7-hydroxychromen-2-one

C22H19Cl2NO4 — CID 99802605

IUPAC6-chloro-4-[[4-(4-chlorobenzoyl)piperidin-1-yl]methyl]-7-hydroxychromen-2-one
SMILESO=C(c1ccc(Cl)cc1)C1CCN(Cc2cc(=O)oc3cc(O)c(Cl)cc23)CC1
InChIInChI=1S/C22H19Cl2NO4/c23-16-3-1-13(2-4-16)22(28)14-5-7-25(8-6-14)12-15-9-21(27)29-20-11-19(26)18(24)10-17(15)20/h1-4,9-11,14,26H,5-8,12H2
InChIKeyKQVAXZFTIJXUSX-UHFFFAOYSA-N
MW432.30 g/mol
LogP4.90
Rot. Bonds4

About 6-chloro-4-[[4-(4-chlorobenzoyl)piperidin-1-yl]methyl]-7-hydroxychromen-2-one

6-chloro-4-[[4-(4-chlorobenzoyl)piperidin-1-yl]methyl]-7-hydroxychromen-2-one (PubChem CID 99802605) has the molecular formula C22H19Cl2NO4 and a molecular weight of 432.30 g/mol. Its IUPAC name is 6-chloro-4-[[4-(4-chlorobenzoyl)piperidin-1-yl]methyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[4-(4-chlorobenzoyl)piperidin-1-yl]methyl]-7-hydroxychromen-2-one
PubChem CID99802605
Molecular FormulaC22H19Cl2NO4
Molecular Weight432.30 g/mol
Exact Mass431.07
IUPAC Name6-chloro-4-[[4-(4-chlorobenzoyl)piperidin-1-yl]methyl]-7-hydroxychromen-2-one
SMILESO=C(c1ccc(Cl)cc1)C1CCN(Cc2cc(=O)oc3cc(O)c(Cl)cc23)CC1
InChIInChI=1S/C22H19Cl2NO4/c23-16-3-1-13(2-4-16)22(28)14-5-7-25(8-6-14)12-15-9-21(27)29-20-11-19(26)18(24)10-17(15)20/h1-4,9-11,14,26H,5-8,12H2
InChIKeyKQVAXZFTIJXUSX-UHFFFAOYSA-N
XLogP4.90
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone
CID 60561002
6-chloro-7-ethyl-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one
CID 111113877
[1-(4-chloro-3-hydroxybenzoyl)piperidin-4-yl]-(4-chlorophenyl)methanone
CID 155535689
4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one
CID 6215531
6-chloro-7-ethyl-4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]chromen-2-one
CID 111543770
N-[1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidin-4-yl]thiophene-3-carboxamide
CID 47550120
N-(5-chloro-2-hydroxyphenyl)-1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide
CID 60512055
(4-chlorophenyl)-[1-(2-methylpropyl)piperidin-4-yl]methanone
CID 57128692
6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one
CID 55520069
[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-(4-chlorophenyl)methanone
CID 120899134
methyl 1-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]piperidine-4-carboxylate
CID 2540473
N-(5-chloro-2-pyridinyl)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide
CID 55816066

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[4-(4-chlorobenzoyl)piperidin-1-yl]methyl]-7-hydroxychromen-2-one?
The IUPAC name of 6-chloro-4-[[4-(4-chlorobenzoyl)piperidin-1-yl]methyl]-7-hydroxychromen-2-one (CID 99802605) is 6-chloro-4-[[4-(4-chlorobenzoyl)piperidin-1-yl]methyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 6-chloro-4-[[4-(4-chlorobenzoyl)piperidin-1-yl]methyl]-7-hydroxychromen-2-one?
The canonical SMILES for 6-chloro-4-[[4-(4-chlorobenzoyl)piperidin-1-yl]methyl]-7-hydroxychromen-2-one is O=C(c1ccc(Cl)cc1)C1CCN(Cc2cc(=O)oc3cc(O)c(Cl)cc23)CC1.
What is the InChIKey of 6-chloro-4-[[4-(4-chlorobenzoyl)piperidin-1-yl]methyl]-7-hydroxychromen-2-one?
The InChIKey is KQVAXZFTIJXUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO4/c23-16-3-1-13(2-4-16)22(28)14-5-7-25(8-6-14)12-15-9-21(27)29-20-11-19(26)18(24)10-17(15)20/h1-4,9-11,14,26H,5-8,12H2.
What are the key properties of 6-chloro-4-[[4-(4-chlorobenzoyl)piperidin-1-yl]methyl]-7-hydroxychromen-2-one?
6-chloro-4-[[4-(4-chlorobenzoyl)piperidin-1-yl]methyl]-7-hydroxychromen-2-one has a molecular weight of 432.30 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[4-(4-chlorobenzoyl)piperidin-1-yl]methyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 99802605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).