(E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid

C28H30FNO5 — CID 15232822

IUPAC(E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1cc(OCc2cccnc2)cc(-c2ccc(F)cc2)c1/C=C/C(O)CC(O)CC(=O)O
InChIInChI=1S/C28H30FNO5/c1-18(2)26-14-24(35-17-19-4-3-11-30-16-19)15-27(20-5-7-21(29)8-6-20)25(26)10-9-22(31)12-23(32)13-28(33)34/h3-11,14-16,18,22-23,31-32H,12-13,17H2,1-2H3,(H,33,34)/b10-9+
InChIKeyYOMVCKAJXKNREO-MDZDMXLPSA-N
MW479.55 g/mol
LogP5.19
Rot. Bonds11

About (E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid

(E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 15232822) has the molecular formula C28H30FNO5 and a molecular weight of 479.55 g/mol. Its IUPAC name is (E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID15232822
Molecular FormulaC28H30FNO5
Molecular Weight479.55 g/mol
Exact Mass479.21
IUPAC Name(E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1cc(OCc2cccnc2)cc(-c2ccc(F)cc2)c1/C=C/C(O)CC(O)CC(=O)O
InChIInChI=1S/C28H30FNO5/c1-18(2)26-14-24(35-17-19-4-3-11-30-16-19)15-27(20-5-7-21(29)8-6-20)25(26)10-9-22(31)12-23(32)13-28(33)34/h3-11,14-16,18,22-23,31-32H,12-13,17H2,1-2H3,(H,33,34)/b10-9+
InChIKeyYOMVCKAJXKNREO-MDZDMXLPSA-N
XLogP5.19
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid (CID 15232822) is (E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1cc(OCc2cccnc2)cc(-c2ccc(F)cc2)c1/C=C/C(O)CC(O)CC(=O)O.
What is the InChIKey of (E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is YOMVCKAJXKNREO-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H30FNO5/c1-18(2)26-14-24(35-17-19-4-3-11-30-16-19)15-27(20-5-7-21(29)8-6-20)25(26)10-9-22(31)12-23(32)13-28(33)34/h3-11,14-16,18,22-23,31-32H,12-13,17H2,1-2H3,(H,33,34)/b10-9+.
What are the key properties of (E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid?
(E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 479.55 g/mol, XLogP of 5.19, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 15232822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).