6-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-7-methoxy-3,4-dimethylchromen-2-one

C26H31ClN2O4 — CID 19927675

IUPAC6-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-7-methoxy-3,4-dimethylchromen-2-one
SMILESCOc1cc2oc(=O)c(C)c(C)c2cc1OCCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H31ClN2O4/c1-18-19(2)26(30)33-23-16-24(31-3)25(15-22(18)23)32-14-4-9-28-10-12-29(13-11-28)17-20-5-7-21(27)8-6-20/h5-8,15-16H,4,9-14,17H2,1-3H3
InChIKeyVRPNPKGMUZGWOF-UHFFFAOYSA-N
MW471.00 g/mol
LogP4.66
Rot. Bonds8

About 6-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-7-methoxy-3,4-dimethylchromen-2-one

6-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-7-methoxy-3,4-dimethylchromen-2-one (PubChem CID 19927675) has the molecular formula C26H31ClN2O4 and a molecular weight of 471.00 g/mol. Its IUPAC name is 6-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-7-methoxy-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name6-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-7-methoxy-3,4-dimethylchromen-2-one
PubChem CID19927675
Molecular FormulaC26H31ClN2O4
Molecular Weight471.00 g/mol
Exact Mass470.20
IUPAC Name6-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-7-methoxy-3,4-dimethylchromen-2-one
SMILESCOc1cc2oc(=O)c(C)c(C)c2cc1OCCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H31ClN2O4/c1-18-19(2)26(30)33-23-16-24(31-3)25(15-22(18)23)32-14-4-9-28-10-12-29(13-11-28)17-20-5-7-21(27)8-6-20/h5-8,15-16H,4,9-14,17H2,1-3H3
InChIKeyVRPNPKGMUZGWOF-UHFFFAOYSA-N
XLogP4.66
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methylchromen-2-one
CID 88671369
8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-1,4-dimethylquinolin-2-one
CID 23330456
7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-hydroxychromen-2-one
CID 54710800
8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one
CID 23330452
7-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
CID 155550151
6,7-dimethoxy-2-[4-(pyrrolidin-1-ylmethyl)phenyl]chromen-4-one
CID 118708574
1-[(4-chlorophenyl)methyl]-4-[4-(4-methoxy-2-propylphenoxy)butyl]piperazine
CID 94036752
3,4-dimethyl-6,7-bis(phenylmethoxy)chromen-2-one
CID 10810185
4-chloro-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-3H-furo[3,4-c]quinolin-1-one
CID 140883775
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6,7-dimethoxyquinazoline
CID 177373905
3-[3-(4-benzylpiperazin-1-yl)propoxy]benzo[c]chromen-6-one;dihydrochloride
CID 90357517
3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 3790110

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-7-methoxy-3,4-dimethylchromen-2-one?
The IUPAC name of 6-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-7-methoxy-3,4-dimethylchromen-2-one (CID 19927675) is 6-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-7-methoxy-3,4-dimethylchromen-2-one.
What is the SMILES notation for 6-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-7-methoxy-3,4-dimethylchromen-2-one?
The canonical SMILES for 6-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-7-methoxy-3,4-dimethylchromen-2-one is COc1cc2oc(=O)c(C)c(C)c2cc1OCCCN1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 6-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-7-methoxy-3,4-dimethylchromen-2-one?
The InChIKey is VRPNPKGMUZGWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O4/c1-18-19(2)26(30)33-23-16-24(31-3)25(15-22(18)23)32-14-4-9-28-10-12-29(13-11-28)17-20-5-7-21(27)8-6-20/h5-8,15-16H,4,9-14,17H2,1-3H3.
What are the key properties of 6-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-7-methoxy-3,4-dimethylchromen-2-one?
6-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-7-methoxy-3,4-dimethylchromen-2-one has a molecular weight of 471.00 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-7-methoxy-3,4-dimethylchromen-2-one is sourced from PubChem (CID 19927675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).