4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine

C31H26F3NO3 — CID 19959529

IUPAC4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine
SMILESCOc1ccc(C2(c3ccc(C(F)(F)F)cc3)C=Cc3c(cc(N4CCOCC4)c4ccccc34)O2)cc1
InChIInChI=1S/C31H26F3NO3/c1-36-24-12-10-22(11-13-24)30(21-6-8-23(9-7-21)31(32,33)34)15-14-27-25-4-2-3-5-26(25)28(20-29(27)38-30)35-16-18-37-19-17-35/h2-15,20H,16-19H2,1H3
InChIKeyWINXDEAUMJFPFW-UHFFFAOYSA-N
MW517.55 g/mol
LogP7.05
Rot. Bonds4

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

4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine (PubChem CID 19959529) has the molecular formula C31H26F3NO3 and a molecular weight of 517.55 g/mol. Its IUPAC name is 4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine.

Molecular Properties

Compound Name4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine
PubChem CID19959529
Molecular FormulaC31H26F3NO3
Molecular Weight517.55 g/mol
Exact Mass517.19
IUPAC Name4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine
SMILESCOc1ccc(C2(c3ccc(C(F)(F)F)cc3)C=Cc3c(cc(N4CCOCC4)c4ccccc34)O2)cc1
InChIInChI=1S/C31H26F3NO3/c1-36-24-12-10-22(11-13-24)30(21-6-8-23(9-7-21)31(32,33)34)15-14-27-25-4-2-3-5-26(25)28(20-29(27)38-30)35-16-18-37-19-17-35/h2-15,20H,16-19H2,1H3
InChIKeyWINXDEAUMJFPFW-UHFFFAOYSA-N
XLogP7.05
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 57.05
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 4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine?
The IUPAC name of 4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine (CID 19959529) is 4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine.
What is the SMILES notation for 4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine?
The canonical SMILES for 4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine is COc1ccc(C2(c3ccc(C(F)(F)F)cc3)C=Cc3c(cc(N4CCOCC4)c4ccccc34)O2)cc1.
What is the InChIKey of 4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine?
The InChIKey is WINXDEAUMJFPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3NO3/c1-36-24-12-10-22(11-13-24)30(21-6-8-23(9-7-21)31(32,33)34)15-14-27-25-4-2-3-5-26(25)28(20-29(27)38-30)35-16-18-37-19-17-35/h2-15,20H,16-19H2,1H3.
What are the key properties of 4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine?
4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine has a molecular weight of 517.55 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine is sourced from PubChem (CID 19959529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).