(E,3R,5S)-7-[4-(4-fluorophenyl)-1,2-di(propan-2-yl)pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate

C23H29FNO4- — CID 56947035

IUPAC(E,3R,5S)-7-[4-(4-fluorophenyl)-1,2-di(propan-2-yl)pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1C(C)C
InChIInChI=1S/C23H30FNO4/c1-14(2)23-20(10-9-18(26)11-19(27)12-22(28)29)21(13-25(23)15(3)4)16-5-7-17(24)8-6-16/h5-10,13-15,18-19,26-27H,11-12H2,1-4H3,(H,28,29)/p-1/b10-9+/t18-,19-/m1/s1
InChIKeyJNPGUXGVLNJQSQ-BGGMYYEUSA-M
MW402.49 g/mol
LogP3.26
Rot. Bonds9

About (E,3R,5S)-7-[4-(4-fluorophenyl)-1,2-di(propan-2-yl)pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate

(E,3R,5S)-7-[4-(4-fluorophenyl)-1,2-di(propan-2-yl)pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 56947035) has the molecular formula C23H29FNO4- and a molecular weight of 402.49 g/mol. Its IUPAC name is (E,3R,5S)-7-[4-(4-fluorophenyl)-1,2-di(propan-2-yl)pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Name(E,3R,5S)-7-[4-(4-fluorophenyl)-1,2-di(propan-2-yl)pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID56947035
Molecular FormulaC23H29FNO4-
Molecular Weight402.49 g/mol
Exact Mass402.21
IUPAC Name(E,3R,5S)-7-[4-(4-fluorophenyl)-1,2-di(propan-2-yl)pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1C(C)C
InChIInChI=1S/C23H30FNO4/c1-14(2)23-20(10-9-18(26)11-19(27)12-22(28)29)21(13-25(23)15(3)4)16-5-7-17(24)8-6-16/h5-10,13-15,18-19,26-27H,11-12H2,1-4H3,(H,28,29)/p-1/b10-9+/t18-,19-/m1/s1
InChIKeyJNPGUXGVLNJQSQ-BGGMYYEUSA-M
XLogP3.26
TPSA85.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-1,2-di(propan-2-yl)pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-1,2-di(propan-2-yl)pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate (CID 56947035) is (E,3R,5S)-7-[4-(4-fluorophenyl)-1,2-di(propan-2-yl)pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for (E,3R,5S)-7-[4-(4-fluorophenyl)-1,2-di(propan-2-yl)pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for (E,3R,5S)-7-[4-(4-fluorophenyl)-1,2-di(propan-2-yl)pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate is CC(C)c1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1C(C)C.
What is the InChIKey of (E,3R,5S)-7-[4-(4-fluorophenyl)-1,2-di(propan-2-yl)pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is JNPGUXGVLNJQSQ-BGGMYYEUSA-M. The full InChI is InChI=1S/C23H30FNO4/c1-14(2)23-20(10-9-18(26)11-19(27)12-22(28)29)21(13-25(23)15(3)4)16-5-7-17(24)8-6-16/h5-10,13-15,18-19,26-27H,11-12H2,1-4H3,(H,28,29)/p-1/b10-9+/t18-,19-/m1/s1.
What are the key properties of (E,3R,5S)-7-[4-(4-fluorophenyl)-1,2-di(propan-2-yl)pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate?
(E,3R,5S)-7-[4-(4-fluorophenyl)-1,2-di(propan-2-yl)pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 402.49 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[4-(4-fluorophenyl)-1,2-di(propan-2-yl)pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 56947035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).