4-[3-methyl-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine

C28H28F3NO3 — CID 139813735

IUPAC4-[3-methyl-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine
SMILESCC(C)Oc1ccc(C2(C)C=Cc3c(cc(N4CCOCC4)c4ccccc34)O2)c(C(F)(F)F)c1
InChIInChI=1S/C28H28F3NO3/c1-18(2)34-19-8-9-23(24(16-19)28(29,30)31)27(3)11-10-22-20-6-4-5-7-21(20)25(17-26(22)35-27)32-12-14-33-15-13-32/h4-11,16-18H,12-15H2,1-3H3
InChIKeyRDDZNCLVMJNTSO-UHFFFAOYSA-N
MW483.53 g/mol
LogP6.80
Rot. Bonds4

About 4-[3-methyl-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine

4-[3-methyl-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine (PubChem CID 139813735) has the molecular formula C28H28F3NO3 and a molecular weight of 483.53 g/mol. Its IUPAC name is 4-[3-methyl-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine.

Molecular Properties

Compound Name4-[3-methyl-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine
PubChem CID139813735
Molecular FormulaC28H28F3NO3
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC Name4-[3-methyl-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine
SMILESCC(C)Oc1ccc(C2(C)C=Cc3c(cc(N4CCOCC4)c4ccccc34)O2)c(C(F)(F)F)c1
InChIInChI=1S/C28H28F3NO3/c1-18(2)34-19-8-9-23(24(16-19)28(29,30)31)27(3)11-10-22-20-6-4-5-7-21(20)25(17-26(22)35-27)32-12-14-33-15-13-32/h4-11,16-18H,12-15H2,1-3H3
InChIKeyRDDZNCLVMJNTSO-UHFFFAOYSA-N
XLogP6.80
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 56.80
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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Related Compounds

4-[3-(4-methoxyphenyl)-3-phenylbenzo[f]chromen-6-yl]morpholine
CID 15868597
4-spiro[benzo[f]chromene-3,9'-fluorene]-6-ylmorpholine
CID 18714042
4-[4-[3-(3-fluorophenyl)-6-morpholin-4-ylbenzo[f]chromen-3-yl]phenyl]morpholine;4-[3-(4-morpholin-4-ylphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine
CID 159518975
4-[3-(4-methylphenyl)-3-phenylbenzo[f]chromen-6-yl]morpholine
CID 59805283
4-[3-[(3R)-3-(2-fluorophenyl)-6-morpholin-4-ylbenzo[f]chromen-3-yl]phenyl]morpholine
CID 21305843
4-[3-(3-fluoro-4-methylphenyl)-3-(4-methoxy-3-methylphenyl)benzo[f]chromen-6-yl]morpholine
CID 163531869
4-[3-(4-methylphenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine
CID 23514747
4-[2,8-bis(trifluoromethyl)quinolin-4-yl]morpholine
CID 16728105
4-[3-(3-fluoro-4-methoxyphenyl)-3H-benzo[f]chromen-6-yl]morpholine
CID 70169765
4-morpholin-4-yl-6-(5-propan-2-yloxy-1H-indazol-3-yl)-2-(trifluoromethyl)pyridazin-3-one
CID 169236234
4-[3,3-bis(3-fluoro-4-methoxyphenyl)benzo[f]chromen-6-yl]thiomorpholine
CID 23228089
4-[2-iodo-5-(4-propan-2-yloxyphenyl)phenyl]morpholine
CID 156578126

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine?
The IUPAC name of 4-[3-methyl-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine (CID 139813735) is 4-[3-methyl-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine.
What is the SMILES notation for 4-[3-methyl-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine?
The canonical SMILES for 4-[3-methyl-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine is CC(C)Oc1ccc(C2(C)C=Cc3c(cc(N4CCOCC4)c4ccccc34)O2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[3-methyl-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine?
The InChIKey is RDDZNCLVMJNTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO3/c1-18(2)34-19-8-9-23(24(16-19)28(29,30)31)27(3)11-10-22-20-6-4-5-7-21(20)25(17-26(22)35-27)32-12-14-33-15-13-32/h4-11,16-18H,12-15H2,1-3H3.
What are the key properties of 4-[3-methyl-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine?
4-[3-methyl-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine has a molecular weight of 483.53 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine is sourced from PubChem (CID 139813735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).