4-[(3S,4R)-7-methoxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenol

C23H19F3O3 — CID 18394863

IUPAC4-[(3S,4R)-7-methoxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenol
SMILESCOc1ccc2c(c1)OC[C@H](c1ccc(C(F)(F)F)cc1)[C@@H]2c1ccc(O)cc1
InChIInChI=1S/C23H19F3O3/c1-28-18-10-11-19-21(12-18)29-13-20(22(19)15-4-8-17(27)9-5-15)14-2-6-16(7-3-14)23(24,25)26/h2-12,20,22,27H,13H2,1H3/t20-,22-/m1/s1
InChIKeyKJHPAEMXPXOGFI-IFMALSPDSA-N
MW400.40 g/mol
LogP5.73
Rot. Bonds3

About 4-[(3S,4R)-7-methoxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenol

4-[(3S,4R)-7-methoxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenol (PubChem CID 18394863) has the molecular formula C23H19F3O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is 4-[(3S,4R)-7-methoxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenol.

Molecular Properties

Compound Name4-[(3S,4R)-7-methoxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenol
PubChem CID18394863
Molecular FormulaC23H19F3O3
Molecular Weight400.40 g/mol
Exact Mass400.13
IUPAC Name4-[(3S,4R)-7-methoxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenol
SMILESCOc1ccc2c(c1)OC[C@H](c1ccc(C(F)(F)F)cc1)[C@@H]2c1ccc(O)cc1
InChIInChI=1S/C23H19F3O3/c1-28-18-10-11-19-21(12-18)29-13-20(22(19)15-4-8-17(27)9-5-15)14-2-6-16(7-3-14)23(24,25)26/h2-12,20,22,27H,13H2,1H3/t20-,22-/m1/s1
InChIKeyKJHPAEMXPXOGFI-IFMALSPDSA-N
XLogP5.73
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-7-methoxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenol?
The IUPAC name of 4-[(3S,4R)-7-methoxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenol (CID 18394863) is 4-[(3S,4R)-7-methoxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenol.
What is the SMILES notation for 4-[(3S,4R)-7-methoxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenol?
The canonical SMILES for 4-[(3S,4R)-7-methoxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenol is COc1ccc2c(c1)OC[C@H](c1ccc(C(F)(F)F)cc1)[C@@H]2c1ccc(O)cc1.
What is the InChIKey of 4-[(3S,4R)-7-methoxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenol?
The InChIKey is KJHPAEMXPXOGFI-IFMALSPDSA-N. The full InChI is InChI=1S/C23H19F3O3/c1-28-18-10-11-19-21(12-18)29-13-20(22(19)15-4-8-17(27)9-5-15)14-2-6-16(7-3-14)23(24,25)26/h2-12,20,22,27H,13H2,1H3/t20-,22-/m1/s1.
What are the key properties of 4-[(3S,4R)-7-methoxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenol?
4-[(3S,4R)-7-methoxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenol has a molecular weight of 400.40 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-7-methoxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenol is sourced from PubChem (CID 18394863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).