2-[7-[[4-[(4-chlorophenyl)methyl]-2-(oxomethylidene)piperazin-1-yl]methoxy]-2-oxochromen-4-yl]acetic acid

C24H21ClN2O6 — CID 143091890

IUPAC2-[7-[[4-[(4-chlorophenyl)methyl]-2-(oxomethylidene)piperazin-1-yl]methoxy]-2-oxochromen-4-yl]acetic acid
SMILESO=C=C1CN(Cc2ccc(Cl)cc2)CCN1COc1ccc2c(CC(=O)O)cc(=O)oc2c1
InChIInChI=1S/C24H21ClN2O6/c25-18-3-1-16(2-4-18)12-26-7-8-27(19(13-26)14-28)15-32-20-5-6-21-17(9-23(29)30)10-24(31)33-22(21)11-20/h1-6,10-11H,7-9,12-13,15H2,(H,29,30)
InChIKeyAIMUBYBWOYZHTP-UHFFFAOYSA-N
MW468.89 g/mol
LogP2.94
Rot. Bonds7

About 2-[7-[[4-[(4-chlorophenyl)methyl]-2-(oxomethylidene)piperazin-1-yl]methoxy]-2-oxochromen-4-yl]acetic acid

2-[7-[[4-[(4-chlorophenyl)methyl]-2-(oxomethylidene)piperazin-1-yl]methoxy]-2-oxochromen-4-yl]acetic acid (PubChem CID 143091890) has the molecular formula C24H21ClN2O6 and a molecular weight of 468.89 g/mol. Its IUPAC name is 2-[7-[[4-[(4-chlorophenyl)methyl]-2-(oxomethylidene)piperazin-1-yl]methoxy]-2-oxochromen-4-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[4-[(4-chlorophenyl)methyl]-2-(oxomethylidene)piperazin-1-yl]methoxy]-2-oxochromen-4-yl]acetic acid
PubChem CID143091890
Molecular FormulaC24H21ClN2O6
Molecular Weight468.89 g/mol
Exact Mass468.11
IUPAC Name2-[7-[[4-[(4-chlorophenyl)methyl]-2-(oxomethylidene)piperazin-1-yl]methoxy]-2-oxochromen-4-yl]acetic acid
SMILESO=C=C1CN(Cc2ccc(Cl)cc2)CCN1COc1ccc2c(CC(=O)O)cc(=O)oc2c1
InChIInChI=1S/C24H21ClN2O6/c25-18-3-1-16(2-4-18)12-26-7-8-27(19(13-26)14-28)15-32-20-5-6-21-17(9-23(29)30)10-24(31)33-22(21)11-20/h1-6,10-11H,7-9,12-13,15H2,(H,29,30)
InChIKeyAIMUBYBWOYZHTP-UHFFFAOYSA-N
XLogP2.94
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.89
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-hydroxychromen-2-one
CID 54710800
4-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-7-methylchromen-2-one
CID 30668836
7-methoxy-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]chromen-2-one
CID 46563126
5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid
CID 705665
2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid
CID 1304340
N-(1-benzylpiperidin-4-yl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 4904725
4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one
CID 6463453
methyl 3-(4-chlorophenyl)-2-[7-[(4-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanoate
CID 4086247
4-[[4-(morpholin-4-ylmethyl)-2-oxochromen-7-yl]oxymethyl]benzenesulfonamide
CID 177381246
7-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
CID 155550151
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 55474754
2-[4-(2-methylpropyl)-2-oxochromen-7-yl]oxyacetic acid
CID 166964172

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-[(4-chlorophenyl)methyl]-2-(oxomethylidene)piperazin-1-yl]methoxy]-2-oxochromen-4-yl]acetic acid?
The IUPAC name of 2-[7-[[4-[(4-chlorophenyl)methyl]-2-(oxomethylidene)piperazin-1-yl]methoxy]-2-oxochromen-4-yl]acetic acid (CID 143091890) is 2-[7-[[4-[(4-chlorophenyl)methyl]-2-(oxomethylidene)piperazin-1-yl]methoxy]-2-oxochromen-4-yl]acetic acid.
What is the SMILES notation for 2-[7-[[4-[(4-chlorophenyl)methyl]-2-(oxomethylidene)piperazin-1-yl]methoxy]-2-oxochromen-4-yl]acetic acid?
The canonical SMILES for 2-[7-[[4-[(4-chlorophenyl)methyl]-2-(oxomethylidene)piperazin-1-yl]methoxy]-2-oxochromen-4-yl]acetic acid is O=C=C1CN(Cc2ccc(Cl)cc2)CCN1COc1ccc2c(CC(=O)O)cc(=O)oc2c1.
What is the InChIKey of 2-[7-[[4-[(4-chlorophenyl)methyl]-2-(oxomethylidene)piperazin-1-yl]methoxy]-2-oxochromen-4-yl]acetic acid?
The InChIKey is AIMUBYBWOYZHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O6/c25-18-3-1-16(2-4-18)12-26-7-8-27(19(13-26)14-28)15-32-20-5-6-21-17(9-23(29)30)10-24(31)33-22(21)11-20/h1-6,10-11H,7-9,12-13,15H2,(H,29,30).
What are the key properties of 2-[7-[[4-[(4-chlorophenyl)methyl]-2-(oxomethylidene)piperazin-1-yl]methoxy]-2-oxochromen-4-yl]acetic acid?
2-[7-[[4-[(4-chlorophenyl)methyl]-2-(oxomethylidene)piperazin-1-yl]methoxy]-2-oxochromen-4-yl]acetic acid has a molecular weight of 468.89 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[4-[(4-chlorophenyl)methyl]-2-(oxomethylidene)piperazin-1-yl]methoxy]-2-oxochromen-4-yl]acetic acid is sourced from PubChem (CID 143091890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).