4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one

C25H28N2O3 — CID 665432

IUPAC4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one
SMILESCOc1ccc(N2CCN(Cc3cc(=O)oc4cc5c(cc34)CCCC5)CC2)cc1
InChIInChI=1S/C25H28N2O3/c1-29-22-8-6-21(7-9-22)27-12-10-26(11-13-27)17-20-16-25(28)30-24-15-19-5-3-2-4-18(19)14-23(20)24/h6-9,14-16H,2-5,10-13,17H2,1H3
InChIKeyORHIKFUAOKOCGR-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.00
Rot. Bonds4

About 4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one

4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one (PubChem CID 665432) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one.

Molecular Properties

Compound Name4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one
PubChem CID665432
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one
SMILESCOc1ccc(N2CCN(Cc3cc(=O)oc4cc5c(cc34)CCCC5)CC2)cc1
InChIInChI=1S/C25H28N2O3/c1-29-22-8-6-21(7-9-22)27-12-10-26(11-13-27)17-20-16-25(28)30-24-15-19-5-3-2-4-18(19)14-23(20)24/h6-9,14-16H,2-5,10-13,17H2,1H3
InChIKeyORHIKFUAOKOCGR-UHFFFAOYSA-N
XLogP4.00
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one?
The IUPAC name of 4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one (CID 665432) is 4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one.
What is the SMILES notation for 4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one?
The canonical SMILES for 4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one is COc1ccc(N2CCN(Cc3cc(=O)oc4cc5c(cc34)CCCC5)CC2)cc1.
What is the InChIKey of 4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one?
The InChIKey is ORHIKFUAOKOCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-29-22-8-6-21(7-9-22)27-12-10-26(11-13-27)17-20-16-25(28)30-24-15-19-5-3-2-4-18(19)14-23(20)24/h6-9,14-16H,2-5,10-13,17H2,1H3.
What are the key properties of 4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one?
4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one has a molecular weight of 404.51 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7,8,9-tetrahydrobenzo[g]chromen-2-one is sourced from PubChem (CID 665432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).