(4R,6S)-6-[(E)-2-[1-(dimethylamino)-3-(4-fluorophenyl)-5-methyl-1H-inden-2-yl]ethenyl]-4-hydroxyoxan-2-one

C25H26FNO3 — CID 59768121

IUPAC(4R,6S)-6-[(E)-2-[1-(dimethylamino)-3-(4-fluorophenyl)-5-methyl-1H-inden-2-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCc1ccc2c(c1)C(c1ccc(F)cc1)=C(/C=C/[C@@H]1C[C@@H](O)CC(=O)O1)C2N(C)C
InChIInChI=1S/C25H26FNO3/c1-15-4-10-20-22(12-15)24(16-5-7-17(26)8-6-16)21(25(20)27(2)3)11-9-19-13-18(28)14-23(29)30-19/h4-12,18-19,25,28H,13-14H2,1-3H3/b11-9+/t18-,19-,25?/m1/s1
InChIKeyBERRQIGFSXGUFA-BCODZBNJSA-N
MW407.49 g/mol
LogP4.18
Rot. Bonds4

About (4R,6S)-6-[(E)-2-[1-(dimethylamino)-3-(4-fluorophenyl)-5-methyl-1H-inden-2-yl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[1-(dimethylamino)-3-(4-fluorophenyl)-5-methyl-1H-inden-2-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 59768121) has the molecular formula C25H26FNO3 and a molecular weight of 407.49 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[1-(dimethylamino)-3-(4-fluorophenyl)-5-methyl-1H-inden-2-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[1-(dimethylamino)-3-(4-fluorophenyl)-5-methyl-1H-inden-2-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID59768121
Molecular FormulaC25H26FNO3
Molecular Weight407.49 g/mol
Exact Mass407.19
IUPAC Name(4R,6S)-6-[(E)-2-[1-(dimethylamino)-3-(4-fluorophenyl)-5-methyl-1H-inden-2-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCc1ccc2c(c1)C(c1ccc(F)cc1)=C(/C=C/[C@@H]1C[C@@H](O)CC(=O)O1)C2N(C)C
InChIInChI=1S/C25H26FNO3/c1-15-4-10-20-22(12-15)24(16-5-7-17(26)8-6-16)21(25(20)27(2)3)11-9-19-13-18(28)14-23(29)30-19/h4-12,18-19,25,28H,13-14H2,1-3H3/b11-9+/t18-,19-,25?/m1/s1
InChIKeyBERRQIGFSXGUFA-BCODZBNJSA-N
XLogP4.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[1-(dimethylamino)-3-(4-fluorophenyl)-5-methyl-1H-inden-2-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[1-(dimethylamino)-3-(4-fluorophenyl)-5-methyl-1H-inden-2-yl]ethenyl]-4-hydroxyoxan-2-one (CID 59768121) is (4R,6S)-6-[(E)-2-[1-(dimethylamino)-3-(4-fluorophenyl)-5-methyl-1H-inden-2-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[1-(dimethylamino)-3-(4-fluorophenyl)-5-methyl-1H-inden-2-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[1-(dimethylamino)-3-(4-fluorophenyl)-5-methyl-1H-inden-2-yl]ethenyl]-4-hydroxyoxan-2-one is Cc1ccc2c(c1)C(c1ccc(F)cc1)=C(/C=C/[C@@H]1C[C@@H](O)CC(=O)O1)C2N(C)C.
What is the InChIKey of (4R,6S)-6-[(E)-2-[1-(dimethylamino)-3-(4-fluorophenyl)-5-methyl-1H-inden-2-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is BERRQIGFSXGUFA-BCODZBNJSA-N. The full InChI is InChI=1S/C25H26FNO3/c1-15-4-10-20-22(12-15)24(16-5-7-17(26)8-6-16)21(25(20)27(2)3)11-9-19-13-18(28)14-23(29)30-19/h4-12,18-19,25,28H,13-14H2,1-3H3/b11-9+/t18-,19-,25?/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[1-(dimethylamino)-3-(4-fluorophenyl)-5-methyl-1H-inden-2-yl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[1-(dimethylamino)-3-(4-fluorophenyl)-5-methyl-1H-inden-2-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 407.49 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-[1-(dimethylamino)-3-(4-fluorophenyl)-5-methyl-1H-inden-2-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 59768121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).