1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine

C33H30F3NO3 — CID 22624733

IUPAC1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine
SMILESCOc1ccc(C2(c3ccc(OC)c(C(F)(F)F)c3)C=Cc3c(cc(N4CCCCC4)c4ccccc34)O2)cc1
InChIInChI=1S/C33H30F3NO3/c1-38-24-13-10-22(11-14-24)32(23-12-15-30(39-2)28(20-23)33(34,35)36)17-16-27-25-8-4-5-9-26(25)29(21-31(27)40-32)37-18-6-3-7-19-37/h4-5,8-17,20-21H,3,6-7,18-19H2,1-2H3
InChIKeyDWJDJYWWNNZTIF-UHFFFAOYSA-N
MW545.60 g/mol
LogP8.22
Rot. Bonds5

About 1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine

1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine (PubChem CID 22624733) has the molecular formula C33H30F3NO3 and a molecular weight of 545.60 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine
PubChem CID22624733
Molecular FormulaC33H30F3NO3
Molecular Weight545.60 g/mol
Exact Mass545.22
IUPAC Name1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine
SMILESCOc1ccc(C2(c3ccc(OC)c(C(F)(F)F)c3)C=Cc3c(cc(N4CCCCC4)c4ccccc34)O2)cc1
InChIInChI=1S/C33H30F3NO3/c1-38-24-13-10-22(11-14-24)32(23-12-15-30(39-2)28(20-23)33(34,35)36)17-16-27-25-8-4-5-9-26(25)29(21-31(27)40-32)37-18-6-3-7-19-37/h4-5,8-17,20-21H,3,6-7,18-19H2,1-2H3
InChIKeyDWJDJYWWNNZTIF-UHFFFAOYSA-N
XLogP8.22
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine?
The IUPAC name of 1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine (CID 22624733) is 1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine?
The canonical SMILES for 1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine is COc1ccc(C2(c3ccc(OC)c(C(F)(F)F)c3)C=Cc3c(cc(N4CCCCC4)c4ccccc34)O2)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine?
The InChIKey is DWJDJYWWNNZTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3NO3/c1-38-24-13-10-22(11-14-24)32(23-12-15-30(39-2)28(20-23)33(34,35)36)17-16-27-25-8-4-5-9-26(25)29(21-31(27)40-32)37-18-6-3-7-19-37/h4-5,8-17,20-21H,3,6-7,18-19H2,1-2H3.
What are the key properties of 1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine?
1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine has a molecular weight of 545.60 g/mol, XLogP of 8.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]piperidine is sourced from PubChem (CID 22624733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).