(E,3R,5S)-7-[2-butan-2-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;ethane

C28H34FNO4 — CID 143655711

IUPAC(E,3R,5S)-7-[2-butan-2-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;ethane
SMILESCC.CCC(C)c1nc2ccccc2c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C26H28FNO4.C2H6/c1-3-16(2)26-22(13-12-19(29)14-20(30)15-24(31)32)25(17-8-10-18(27)11-9-17)21-6-4-5-7-23(21)28-26;1-2/h4-13,16,19-20,29-30H,3,14-15H2,1-2H3,(H,31,32);1-2H3/b13-12+;/t16?,19-,20-;/m1./s1
InChIKeyBGIKPFDPMLHNSS-NMFCSMQWSA-N
MW467.58 g/mol
LogP6.18
Rot. Bonds9

About (E,3R,5S)-7-[2-butan-2-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;ethane

(E,3R,5S)-7-[2-butan-2-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;ethane (PubChem CID 143655711) has the molecular formula C28H34FNO4 and a molecular weight of 467.58 g/mol. Its IUPAC name is (E,3R,5S)-7-[2-butan-2-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;ethane.

Molecular Properties

Compound Name(E,3R,5S)-7-[2-butan-2-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;ethane
PubChem CID143655711
Molecular FormulaC28H34FNO4
Molecular Weight467.58 g/mol
Exact Mass467.25
IUPAC Name(E,3R,5S)-7-[2-butan-2-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;ethane
SMILESCC.CCC(C)c1nc2ccccc2c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C26H28FNO4.C2H6/c1-3-16(2)26-22(13-12-19(29)14-20(30)15-24(31)32)25(17-8-10-18(27)11-9-17)21-6-4-5-7-23(21)28-26;1-2/h4-13,16,19-20,29-30H,3,14-15H2,1-2H3,(H,31,32);1-2H3/b13-12+;/t16?,19-,20-;/m1./s1
InChIKeyBGIKPFDPMLHNSS-NMFCSMQWSA-N
XLogP6.18
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.58
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14229349
(3R,5S)-7-[2-cycloprop-2-en-1-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 91592169
(Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 100942119
(E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 6366718
calcium;(E,3R,5R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173005876
(E)-7-[5-ethenyl-4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 14652801
calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3S,5S)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol
CID 159019647
calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;bis((E,3S,5S)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol)
CID 158223348
butan-2-yl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 10184138
(E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol
CID 22412416
ethyl (Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 97041538
(E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid
CID 15125440

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[2-butan-2-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;ethane?
The IUPAC name of (E,3R,5S)-7-[2-butan-2-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;ethane (CID 143655711) is (E,3R,5S)-7-[2-butan-2-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;ethane.
What is the SMILES notation for (E,3R,5S)-7-[2-butan-2-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;ethane?
The canonical SMILES for (E,3R,5S)-7-[2-butan-2-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;ethane is CC.CCC(C)c1nc2ccccc2c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (E,3R,5S)-7-[2-butan-2-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;ethane?
The InChIKey is BGIKPFDPMLHNSS-NMFCSMQWSA-N. The full InChI is InChI=1S/C26H28FNO4.C2H6/c1-3-16(2)26-22(13-12-19(29)14-20(30)15-24(31)32)25(17-8-10-18(27)11-9-17)21-6-4-5-7-23(21)28-26;1-2/h4-13,16,19-20,29-30H,3,14-15H2,1-2H3,(H,31,32);1-2H3/b13-12+;/t16?,19-,20-;/m1./s1.
What are the key properties of (E,3R,5S)-7-[2-butan-2-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;ethane?
(E,3R,5S)-7-[2-butan-2-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;ethane has a molecular weight of 467.58 g/mol, XLogP of 6.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[2-butan-2-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;ethane is sourced from PubChem (CID 143655711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).