sodium (E,3R,5R)-7-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate

C24H23FNNaO4 — CID 73345785

IUPACsodium (E,3R,5R)-7-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESCc1c(/C=C/[C@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1-c1ccccc1.[Na+]
InChIInChI=1S/C24H24FNO4.Na/c1-16-22(12-11-20(27)13-21(28)14-24(29)30)23(17-7-9-18(25)10-8-17)15-26(16)19-5-3-2-4-6-19;/h2-12,15,20-21,27-28H,13-14H2,1H3,(H,29,30);/q;+1/p-1/b12-11+;/t20-,21+;/m0./s1
InChIKeyVFFDESJHNSVRML-DFVOXZGXSA-M
MW431.44 g/mol
LogP-0.14
Rot. Bonds8

About sodium (E,3R,5R)-7-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate

sodium (E,3R,5R)-7-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 73345785) has the molecular formula C24H23FNNaO4 and a molecular weight of 431.44 g/mol. Its IUPAC name is sodium (E,3R,5R)-7-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E,3R,5R)-7-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID73345785
Molecular FormulaC24H23FNNaO4
Molecular Weight431.44 g/mol
Exact Mass431.15
IUPAC Namesodium (E,3R,5R)-7-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESCc1c(/C=C/[C@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1-c1ccccc1.[Na+]
InChIInChI=1S/C24H24FNO4.Na/c1-16-22(12-11-20(27)13-21(28)14-24(29)30)23(17-7-9-18(25)10-8-17)15-26(16)19-5-3-2-4-6-19;/h2-12,15,20-21,27-28H,13-14H2,1H3,(H,29,30);/q;+1/p-1/b12-11+;/t20-,21+;/m0./s1
InChIKeyVFFDESJHNSVRML-DFVOXZGXSA-M
XLogP-0.14
TPSA85.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium (E,3R,5R)-7-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E,3R,5R)-7-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate (CID 73345785) is sodium (E,3R,5R)-7-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E,3R,5R)-7-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E,3R,5R)-7-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate is Cc1c(/C=C/[C@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1-c1ccccc1.[Na+].
What is the InChIKey of sodium (E,3R,5R)-7-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is VFFDESJHNSVRML-DFVOXZGXSA-M. The full InChI is InChI=1S/C24H24FNO4.Na/c1-16-22(12-11-20(27)13-21(28)14-24(29)30)23(17-7-9-18(25)10-8-17)15-26(16)19-5-3-2-4-6-19;/h2-12,15,20-21,27-28H,13-14H2,1H3,(H,29,30);/q;+1/p-1/b12-11+;/t20-,21+;/m0./s1.
What are the key properties of sodium (E,3R,5R)-7-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate?
sodium (E,3R,5R)-7-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 431.44 g/mol, XLogP of -0.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E,3R,5R)-7-[4-(4-fluorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 73345785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).