ethyl 7-[2-cyclobutyl-4-(4-fluorophenyl)quinolin-3-yl]-7-hydroxy-3,5-dioxoheptanoate

C28H28FNO5 — CID 142159863

IUPACethyl 7-[2-cyclobutyl-4-(4-fluorophenyl)quinolin-3-yl]-7-hydroxy-3,5-dioxoheptanoate
SMILESCCOC(=O)CC(=O)CC(=O)CC(O)c1c(C2CCC2)nc2ccccc2c1-c1ccc(F)cc1
InChIInChI=1S/C28H28FNO5/c1-2-35-25(34)16-21(32)14-20(31)15-24(33)27-26(17-10-12-19(29)13-11-17)22-8-3-4-9-23(22)30-28(27)18-6-5-7-18/h3-4,8-13,18,24,33H,2,5-7,14-16H2,1H3
InChIKeyAMCRFMKSFYKBIX-UHFFFAOYSA-N
MW477.53 g/mol
LogP5.21
Rot. Bonds10

About ethyl 7-[2-cyclobutyl-4-(4-fluorophenyl)quinolin-3-yl]-7-hydroxy-3,5-dioxoheptanoate

ethyl 7-[2-cyclobutyl-4-(4-fluorophenyl)quinolin-3-yl]-7-hydroxy-3,5-dioxoheptanoate (PubChem CID 142159863) has the molecular formula C28H28FNO5 and a molecular weight of 477.53 g/mol. Its IUPAC name is ethyl 7-[2-cyclobutyl-4-(4-fluorophenyl)quinolin-3-yl]-7-hydroxy-3,5-dioxoheptanoate.

Molecular Properties

Compound Nameethyl 7-[2-cyclobutyl-4-(4-fluorophenyl)quinolin-3-yl]-7-hydroxy-3,5-dioxoheptanoate
PubChem CID142159863
Molecular FormulaC28H28FNO5
Molecular Weight477.53 g/mol
Exact Mass477.20
IUPAC Nameethyl 7-[2-cyclobutyl-4-(4-fluorophenyl)quinolin-3-yl]-7-hydroxy-3,5-dioxoheptanoate
SMILESCCOC(=O)CC(=O)CC(=O)CC(O)c1c(C2CCC2)nc2ccccc2c1-c1ccc(F)cc1
InChIInChI=1S/C28H28FNO5/c1-2-35-25(34)16-21(32)14-20(31)15-24(33)27-26(17-10-12-19(29)13-11-17)22-8-3-4-9-23(22)30-28(27)18-6-5-7-18/h3-4,8-13,18,24,33H,2,5-7,14-16H2,1H3
InChIKeyAMCRFMKSFYKBIX-UHFFFAOYSA-N
XLogP5.21
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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 (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
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
1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3-(1,3-dioxolan-2-yl)propan-1-ol
CID 66714892
3-methylbutyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 141455581
butan-2-yl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 10184138
2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)quinoline
CID 46897065
2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-amine
CID 163732207
ethyl 4-(4-fluorophenyl)-2-methylquinoline-3-carboxylate
CID 11594733
ethyl (3R,5S)-7-[2-cyclopropyl-4-(2-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 91215914
(E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol
CID 22412416

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-cyclobutyl-4-(4-fluorophenyl)quinolin-3-yl]-7-hydroxy-3,5-dioxoheptanoate?
The IUPAC name of ethyl 7-[2-cyclobutyl-4-(4-fluorophenyl)quinolin-3-yl]-7-hydroxy-3,5-dioxoheptanoate (CID 142159863) is ethyl 7-[2-cyclobutyl-4-(4-fluorophenyl)quinolin-3-yl]-7-hydroxy-3,5-dioxoheptanoate.
What is the SMILES notation for ethyl 7-[2-cyclobutyl-4-(4-fluorophenyl)quinolin-3-yl]-7-hydroxy-3,5-dioxoheptanoate?
The canonical SMILES for ethyl 7-[2-cyclobutyl-4-(4-fluorophenyl)quinolin-3-yl]-7-hydroxy-3,5-dioxoheptanoate is CCOC(=O)CC(=O)CC(=O)CC(O)c1c(C2CCC2)nc2ccccc2c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 7-[2-cyclobutyl-4-(4-fluorophenyl)quinolin-3-yl]-7-hydroxy-3,5-dioxoheptanoate?
The InChIKey is AMCRFMKSFYKBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO5/c1-2-35-25(34)16-21(32)14-20(31)15-24(33)27-26(17-10-12-19(29)13-11-17)22-8-3-4-9-23(22)30-28(27)18-6-5-7-18/h3-4,8-13,18,24,33H,2,5-7,14-16H2,1H3.
What are the key properties of ethyl 7-[2-cyclobutyl-4-(4-fluorophenyl)quinolin-3-yl]-7-hydroxy-3,5-dioxoheptanoate?
ethyl 7-[2-cyclobutyl-4-(4-fluorophenyl)quinolin-3-yl]-7-hydroxy-3,5-dioxoheptanoate has a molecular weight of 477.53 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-cyclobutyl-4-(4-fluorophenyl)quinolin-3-yl]-7-hydroxy-3,5-dioxoheptanoate is sourced from PubChem (CID 142159863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).