(E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate

C30H32FO4- — CID 56947033

IUPAC(E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate
SMILESCCC(CC)(c1ccccc1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c1
InChIInChI=1S/C30H33FO4/c1-3-30(4-2,23-8-6-5-7-9-23)24-14-10-21(13-17-26(32)19-27(33)20-29(34)35)28(18-24)22-11-15-25(31)16-12-22/h5-18,26-27,32-33H,3-4,19-20H2,1-2H3,(H,34,35)/p-1/b17-13+/t26-,27-/m1/s1
InChIKeyVICOOSNNZUPVHM-IGPZRPDBSA-M
MW475.58 g/mol
LogP4.86
Rot. Bonds11

About (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate

(E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate (PubChem CID 56947033) has the molecular formula C30H32FO4- and a molecular weight of 475.58 g/mol. Its IUPAC name is (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Name(E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate
PubChem CID56947033
Molecular FormulaC30H32FO4-
Molecular Weight475.58 g/mol
Exact Mass475.23
IUPAC Name(E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate
SMILESCCC(CC)(c1ccccc1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c1
InChIInChI=1S/C30H33FO4/c1-3-30(4-2,23-8-6-5-7-9-23)24-14-10-21(13-17-26(32)19-27(33)20-29(34)35)28(18-24)22-11-15-25(31)16-12-22/h5-18,26-27,32-33H,3-4,19-20H2,1-2H3,(H,34,35)/p-1/b17-13+/t26-,27-/m1/s1
InChIKeyVICOOSNNZUPVHM-IGPZRPDBSA-M
XLogP4.86
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate (CID 56947033) is (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate is CCC(CC)(c1ccccc1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c1.
What is the InChIKey of (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is VICOOSNNZUPVHM-IGPZRPDBSA-M. The full InChI is InChI=1S/C30H33FO4/c1-3-30(4-2,23-8-6-5-7-9-23)24-14-10-21(13-17-26(32)19-27(33)20-29(34)35)28(18-24)22-11-15-25(31)16-12-22/h5-18,26-27,32-33H,3-4,19-20H2,1-2H3,(H,34,35)/p-1/b17-13+/t26-,27-/m1/s1.
What are the key properties of (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate?
(E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 475.58 g/mol, XLogP of 4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 56947033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).