(4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-2-(4-fluorophenyl)-4-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one

C29H30FNO3 — CID 57016109

IUPAC(4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-2-(4-fluorophenyl)-4-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCc1cc(C)cc(-c2cc(C(C)C)c(C=C[C@@H]3C[C@@H](O)CC(=O)O3)c(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C29H30FNO3/c1-17(2)26-16-27(21-12-18(3)11-19(4)13-21)31-29(20-5-7-22(30)8-6-20)25(26)10-9-24-14-23(32)15-28(33)34-24/h5-13,16-17,23-24,32H,14-15H2,1-4H3/t23-,24-/m1/s1
InChIKeyNTSLWATWNLMAGI-DNQXCXABSA-N
MW459.56 g/mol
LogP6.37
Rot. Bonds5

About (4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-2-(4-fluorophenyl)-4-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-2-(4-fluorophenyl)-4-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 57016109) has the molecular formula C29H30FNO3 and a molecular weight of 459.56 g/mol. Its IUPAC name is (4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-2-(4-fluorophenyl)-4-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-2-(4-fluorophenyl)-4-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID57016109
Molecular FormulaC29H30FNO3
Molecular Weight459.56 g/mol
Exact Mass459.22
IUPAC Name(4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-2-(4-fluorophenyl)-4-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCc1cc(C)cc(-c2cc(C(C)C)c(C=C[C@@H]3C[C@@H](O)CC(=O)O3)c(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C29H30FNO3/c1-17(2)26-16-27(21-12-18(3)11-19(4)13-21)31-29(20-5-7-22(30)8-6-20)25(26)10-9-24-14-23(32)15-28(33)34-24/h5-13,16-17,23-24,32H,14-15H2,1-4H3/t23-,24-/m1/s1
InChIKeyNTSLWATWNLMAGI-DNQXCXABSA-N
XLogP6.37
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-2-(4-fluorophenyl)-4-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-2-(4-fluorophenyl)-4-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one (CID 57016109) is (4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-2-(4-fluorophenyl)-4-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-2-(4-fluorophenyl)-4-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-2-(4-fluorophenyl)-4-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one is Cc1cc(C)cc(-c2cc(C(C)C)c(C=C[C@@H]3C[C@@H](O)CC(=O)O3)c(-c3ccc(F)cc3)n2)c1.
What is the InChIKey of (4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-2-(4-fluorophenyl)-4-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is NTSLWATWNLMAGI-DNQXCXABSA-N. The full InChI is InChI=1S/C29H30FNO3/c1-17(2)26-16-27(21-12-18(3)11-19(4)13-21)31-29(20-5-7-22(30)8-6-20)25(26)10-9-24-14-23(32)15-28(33)34-24/h5-13,16-17,23-24,32H,14-15H2,1-4H3/t23-,24-/m1/s1.
What are the key properties of (4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-2-(4-fluorophenyl)-4-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-2-(4-fluorophenyl)-4-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 459.56 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-2-(4-fluorophenyl)-4-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 57016109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).