propyl 4-[7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate

C31H32N2O7 — CID 95399494

IUPACpropyl 4-[7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
SMILESCCCOC(=O)c1ccc(Oc2coc3c(CN4CCN(c5ccc(OC)cc5)CC4)c(O)ccc3c2=O)cc1
InChIInChI=1S/C31H32N2O7/c1-3-18-38-31(36)21-4-8-24(9-5-21)40-28-20-39-30-25(29(28)35)12-13-27(34)26(30)19-32-14-16-33(17-15-32)22-6-10-23(37-2)11-7-22/h4-13,20,34H,3,14-19H2,1-2H3
InChIKeyVZVHZDIPYRPFAC-UHFFFAOYSA-N
MW544.60 g/mol
LogP5.19
Rot. Bonds9

About propyl 4-[7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate

propyl 4-[7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate (PubChem CID 95399494) has the molecular formula C31H32N2O7 and a molecular weight of 544.60 g/mol. Its IUPAC name is propyl 4-[7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate.

Molecular Properties

Compound Namepropyl 4-[7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
PubChem CID95399494
Molecular FormulaC31H32N2O7
Molecular Weight544.60 g/mol
Exact Mass544.22
IUPAC Namepropyl 4-[7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
SMILESCCCOC(=O)c1ccc(Oc2coc3c(CN4CCN(c5ccc(OC)cc5)CC4)c(O)ccc3c2=O)cc1
InChIInChI=1S/C31H32N2O7/c1-3-18-38-31(36)21-4-8-24(9-5-21)40-28-20-39-30-25(29(28)35)12-13-27(34)26(30)19-32-14-16-33(17-15-32)22-6-10-23(37-2)11-7-22/h4-13,20,34H,3,14-19H2,1-2H3
InChIKeyVZVHZDIPYRPFAC-UHFFFAOYSA-N
XLogP5.19
TPSA101.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze propyl 4-[7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate with MolForge

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Related Compounds

3-(2-bromophenoxy)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-4-one
CID 95399499
propyl 4-[7-hydroxy-4-oxo-8-[(4-phenylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95399348
7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 7542252
ethyl 1-[[7-hydroxy-3-(4-methoxycarbonylphenoxy)-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275951
8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate
CID 1383524
7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 95399484
7-hydroxy-3-(4-methoxyphenyl)-8-(piperidin-1-ylmethyl)chromen-4-one
CID 6052176
7-methoxy-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]naphthalen-2-ol
CID 2672032
propyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate
CID 2011635
azepan-1-ium;8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate
CID 2787711
7-methoxy-1-[(4-phenylpiperazin-1-yl)methyl]naphthalen-2-ol
CID 2672003
7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(2-methoxyphenyl)chromen-4-one
CID 5389856

Frequently Asked Questions

What is the IUPAC name of propyl 4-[7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate?
The IUPAC name of propyl 4-[7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate (CID 95399494) is propyl 4-[7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate.
What is the SMILES notation for propyl 4-[7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate?
The canonical SMILES for propyl 4-[7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate is CCCOC(=O)c1ccc(Oc2coc3c(CN4CCN(c5ccc(OC)cc5)CC4)c(O)ccc3c2=O)cc1.
What is the InChIKey of propyl 4-[7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate?
The InChIKey is VZVHZDIPYRPFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O7/c1-3-18-38-31(36)21-4-8-24(9-5-21)40-28-20-39-30-25(29(28)35)12-13-27(34)26(30)19-32-14-16-33(17-15-32)22-6-10-23(37-2)11-7-22/h4-13,20,34H,3,14-19H2,1-2H3.
What are the key properties of propyl 4-[7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate?
propyl 4-[7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate has a molecular weight of 544.60 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate is sourced from PubChem (CID 95399494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).