1-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzo[f]chromen-6-yl]-2,3-dihydroindole

C39H34F3NO3 — CID 23228083

IUPAC1-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzo[f]chromen-6-yl]-2,3-dihydroindole
SMILESCOc1ccc(C2(c3ccc(OC(C)(C)C)cc3)C=Cc3c(cc(N4CCc5ccccc54)c4ccccc34)O2)cc1C(F)(F)F
InChIInChI=1S/C39H34F3NO3/c1-37(2,3)45-28-16-13-26(14-17-28)38(27-15-18-35(44-4)32(23-27)39(40,41)42)21-19-31-29-10-6-7-11-30(29)34(24-36(31)46-38)43-22-20-25-9-5-8-12-33(25)43/h5-19,21,23-24H,20,22H2,1-4H3
InChIKeyRNBHVHAWHIYQRT-UHFFFAOYSA-N
MW621.70 g/mol
LogP10.09
Rot. Bonds5

About 1-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzo[f]chromen-6-yl]-2,3-dihydroindole

1-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzo[f]chromen-6-yl]-2,3-dihydroindole (PubChem CID 23228083) has the molecular formula C39H34F3NO3 and a molecular weight of 621.70 g/mol. Its IUPAC name is 1-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzo[f]chromen-6-yl]-2,3-dihydroindole.

Molecular Properties

Compound Name1-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzo[f]chromen-6-yl]-2,3-dihydroindole
PubChem CID23228083
Molecular FormulaC39H34F3NO3
Molecular Weight621.70 g/mol
Exact Mass621.25
IUPAC Name1-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzo[f]chromen-6-yl]-2,3-dihydroindole
SMILESCOc1ccc(C2(c3ccc(OC(C)(C)C)cc3)C=Cc3c(cc(N4CCc5ccccc54)c4ccccc34)O2)cc1C(F)(F)F
InChIInChI=1S/C39H34F3NO3/c1-37(2,3)45-28-16-13-26(14-17-28)38(27-15-18-35(44-4)32(23-27)39(40,41)42)21-19-31-29-10-6-7-11-30(29)34(24-36(31)46-38)43-22-20-25-9-5-8-12-33(25)43/h5-19,21,23-24H,20,22H2,1-4H3
InChIKeyRNBHVHAWHIYQRT-UHFFFAOYSA-N
XLogP10.09
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 12081014
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5-[3-(4-fluorophenyl)-6-(2-methylpiperidin-1-yl)benzo[f]chromen-3-yl]-2,3-dihydro-1H-indole
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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzo[f]chromen-6-yl]-2,3-dihydroindole?
The IUPAC name of 1-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzo[f]chromen-6-yl]-2,3-dihydroindole (CID 23228083) is 1-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzo[f]chromen-6-yl]-2,3-dihydroindole.
What is the SMILES notation for 1-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzo[f]chromen-6-yl]-2,3-dihydroindole?
The canonical SMILES for 1-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzo[f]chromen-6-yl]-2,3-dihydroindole is COc1ccc(C2(c3ccc(OC(C)(C)C)cc3)C=Cc3c(cc(N4CCc5ccccc54)c4ccccc34)O2)cc1C(F)(F)F.
What is the InChIKey of 1-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzo[f]chromen-6-yl]-2,3-dihydroindole?
The InChIKey is RNBHVHAWHIYQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F3NO3/c1-37(2,3)45-28-16-13-26(14-17-28)38(27-15-18-35(44-4)32(23-27)39(40,41)42)21-19-31-29-10-6-7-11-30(29)34(24-36(31)46-38)43-22-20-25-9-5-8-12-33(25)43/h5-19,21,23-24H,20,22H2,1-4H3.
What are the key properties of 1-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzo[f]chromen-6-yl]-2,3-dihydroindole?
1-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzo[f]chromen-6-yl]-2,3-dihydroindole has a molecular weight of 621.70 g/mol, XLogP of 10.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzo[f]chromen-6-yl]-2,3-dihydroindole is sourced from PubChem (CID 23228083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).