ethyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;ethyl (E,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate;methane

C56H62F2N2O8 — CID 161429651

IUPACethyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;ethyl (E,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate;methane
SMILESC.C.CCOC(=O)CC(=O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.CCOC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIInChI=1S/C27H28FNO4.C27H26FNO4.2CH4/c2*1-2-33-25(32)16-21(31)15-20(30)13-14-23-26(17-9-11-19(28)12-10-17)22-5-3-4-6-24(22)29-27(23)18-7-8-18;;/h3-6,9-14,18,20-21,30-31H,2,7-8,15-16H2,1H3;3-6,9-14,18,20,30H,2,7-8,15-16H2,1H3;2*1H4/b2*14-13+;;/t20-,21-;20-;;/m11../s1
InChIKeyVXVLZDAUHNLWDR-JYEVIVQPSA-N
MW929.11 g/mol
LogP11.47
Rot. Bonds18

About ethyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;ethyl (E,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate;methane

ethyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;ethyl (E,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate;methane (PubChem CID 161429651) has the molecular formula C56H62F2N2O8 and a molecular weight of 929.11 g/mol. Its IUPAC name is ethyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;ethyl (E,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate;methane.

Molecular Properties

Compound Nameethyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;ethyl (E,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate;methane
PubChem CID161429651
Molecular FormulaC56H62F2N2O8
Molecular Weight929.11 g/mol
Exact Mass928.45
IUPAC Nameethyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;ethyl (E,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate;methane
SMILESC.C.CCOC(=O)CC(=O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.CCOC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIInChI=1S/C27H28FNO4.C27H26FNO4.2CH4/c2*1-2-33-25(32)16-21(31)15-20(30)13-14-23-26(17-9-11-19(28)12-10-17)22-5-3-4-6-24(22)29-27(23)18-7-8-18;;/h3-6,9-14,18,20-21,30-31H,2,7-8,15-16H2,1H3;3-6,9-14,18,20,30H,2,7-8,15-16H2,1H3;2*1H4/b2*14-13+;;/t20-,21-;20-;;/m11../s1
InChIKeyVXVLZDAUHNLWDR-JYEVIVQPSA-N
XLogP11.47
TPSA156.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.11
LogP ≤ 511.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;ethyl (E,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate;methane with MolForge

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Related Compounds

ethyl (Z,5R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate
CID 97041195
ethyl (Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 97041538
ethyl (E,5S)-7-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate
CID 11477504
butan-2-yl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 10184138
3-methylbutyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 141455581
(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
(E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol
CID 22412416
ethyl (3R,5S)-7-[2-cyclopropyl-4-(2-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 91215914
calcium;(E,3R,5R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173005876
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

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;ethyl (E,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate;methane?
The IUPAC name of ethyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;ethyl (E,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate;methane (CID 161429651) is ethyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;ethyl (E,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate;methane.
What is the SMILES notation for ethyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;ethyl (E,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate;methane?
The canonical SMILES for ethyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;ethyl (E,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate;methane is C.C.CCOC(=O)CC(=O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.CCOC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.
What is the InChIKey of ethyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;ethyl (E,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate;methane?
The InChIKey is VXVLZDAUHNLWDR-JYEVIVQPSA-N. The full InChI is InChI=1S/C27H28FNO4.C27H26FNO4.2CH4/c2*1-2-33-25(32)16-21(31)15-20(30)13-14-23-26(17-9-11-19(28)12-10-17)22-5-3-4-6-24(22)29-27(23)18-7-8-18;;/h3-6,9-14,18,20-21,30-31H,2,7-8,15-16H2,1H3;3-6,9-14,18,20,30H,2,7-8,15-16H2,1H3;2*1H4/b2*14-13+;;/t20-,21-;20-;;/m11../s1.
What are the key properties of ethyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;ethyl (E,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate;methane?
ethyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;ethyl (E,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate;methane has a molecular weight of 929.11 g/mol, XLogP of 11.47, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;ethyl (E,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate;methane is sourced from PubChem (CID 161429651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).