1-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenyl]-4-propan-2-ylpiperazine

C29H31FN2O2 — CID 171637428

IUPAC1-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenyl]-4-propan-2-ylpiperazine
SMILESCOc1ccc2c(c1)OCC(c1ccc(F)cc1)=C2c1ccc(N2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C29H31FN2O2/c1-20(2)31-14-16-32(17-15-31)24-10-6-22(7-11-24)29-26-13-12-25(33-3)18-28(26)34-19-27(29)21-4-8-23(30)9-5-21/h4-13,18,20H,14-17,19H2,1-3H3
InChIKeyQHBIBRLXHLGLDK-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.72
Rot. Bonds5

About 1-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenyl]-4-propan-2-ylpiperazine

1-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenyl]-4-propan-2-ylpiperazine (PubChem CID 171637428) has the molecular formula C29H31FN2O2 and a molecular weight of 458.58 g/mol. Its IUPAC name is 1-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenyl]-4-propan-2-ylpiperazine
PubChem CID171637428
Molecular FormulaC29H31FN2O2
Molecular Weight458.58 g/mol
Exact Mass458.24
IUPAC Name1-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenyl]-4-propan-2-ylpiperazine
SMILESCOc1ccc2c(c1)OCC(c1ccc(F)cc1)=C2c1ccc(N2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C29H31FN2O2/c1-20(2)31-14-16-32(17-15-31)24-10-6-22(7-11-24)29-26-13-12-25(33-3)18-28(26)34-19-27(29)21-4-8-23(30)9-5-21/h4-13,18,20H,14-17,19H2,1-3H3
InChIKeyQHBIBRLXHLGLDK-UHFFFAOYSA-N
XLogP5.72
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenyl]-4-propan-2-ylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenol
CID 86199579
1-[4-[2-(2,4-difluorophenyl)-6-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]-4-propan-2-ylpiperazine
CID 171637426
N,N-diethyl-2-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenoxy]ethanamine
CID 14521100
CID 174285585
CID 174285585
3-[4-[4-(8-methoxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)phenyl]piperazin-1-yl]butyl-methylidyneazanium
CID 174284846
[4-[7-methoxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid;hydrochloride
CID 171637490
ethane;1-(4-fluorophenyl)-4-propan-2-ylpiperazine
CID 144656780
4-[8-methoxy-5-[4-(4-propan-2-ylazocan-1-yl)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol
CID 174284843
[6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalen-2-yl]boronic acid;hydrochloride
CID 171637515
methyl 6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate
CID 171637487
6-(4-hydroxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalen-2-ol
CID 171637557
1-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)butan-2-yl]piperazine
CID 2846364

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenyl]-4-propan-2-ylpiperazine (CID 171637428) is 1-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenyl]-4-propan-2-ylpiperazine is COc1ccc2c(c1)OCC(c1ccc(F)cc1)=C2c1ccc(N2CCN(C(C)C)CC2)cc1.
What is the InChIKey of 1-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenyl]-4-propan-2-ylpiperazine?
The InChIKey is QHBIBRLXHLGLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O2/c1-20(2)31-14-16-32(17-15-31)24-10-6-22(7-11-24)29-26-13-12-25(33-3)18-28(26)34-19-27(29)21-4-8-23(30)9-5-21/h4-13,18,20H,14-17,19H2,1-3H3.
What are the key properties of 1-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenyl]-4-propan-2-ylpiperazine?
1-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenyl]-4-propan-2-ylpiperazine has a molecular weight of 458.58 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 171637428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).