(E)-3-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-2-methylphenyl]-2-oxohex-3-enoic acid;propane

C30H38FNO5 — CID 142243982

IUPAC(E)-3-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-2-methylphenyl]-2-oxohex-3-enoic acid;propane
SMILESCC/C=C(/C(=O)C(=O)O)c1cc(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)c(OC)cc1C.CCC
InChIInChI=1S/C27H30FNO5.C3H8/c1-4-5-21(25(30)27(32)33)22-16-23(24(34-3)14-17(22)2)26(31)29-12-10-19(11-13-29)15-18-6-8-20(28)9-7-18;1-3-2/h5-9,14,16,19H,4,10-13,15H2,1-3H3,(H,32,33);3H2,1-2H3/b21-5+;
InChIKeyLNVIYBCDAGXCFM-NRAHUFNESA-N
MW511.63 g/mol
LogP6.10
Rot. Bonds8

About (E)-3-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-2-methylphenyl]-2-oxohex-3-enoic acid;propane

(E)-3-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-2-methylphenyl]-2-oxohex-3-enoic acid;propane (PubChem CID 142243982) has the molecular formula C30H38FNO5 and a molecular weight of 511.63 g/mol. Its IUPAC name is (E)-3-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-2-methylphenyl]-2-oxohex-3-enoic acid;propane.

Molecular Properties

Compound Name(E)-3-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-2-methylphenyl]-2-oxohex-3-enoic acid;propane
PubChem CID142243982
Molecular FormulaC30H38FNO5
Molecular Weight511.63 g/mol
Exact Mass511.27
IUPAC Name(E)-3-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-2-methylphenyl]-2-oxohex-3-enoic acid;propane
SMILESCC/C=C(/C(=O)C(=O)O)c1cc(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)c(OC)cc1C.CCC
InChIInChI=1S/C27H30FNO5.C3H8/c1-4-5-21(25(30)27(32)33)22-16-23(24(34-3)14-17(22)2)26(31)29-12-10-19(11-13-29)15-18-6-8-20(28)9-7-18;1-3-2/h5-9,14,16,19H,4,10-13,15H2,1-3H3,(H,32,33);3H2,1-2H3/b21-5+;
InChIKeyLNVIYBCDAGXCFM-NRAHUFNESA-N
XLogP6.10
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-N,N-dimethyl-2,3-dioxopropanamide
CID 89382423
1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethane-1,2-dione
CID 20763739
2-[1-(cyanomethyl)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 89313580
(E)-3-[4-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methylphenyl]-2-methylidenepent-3-enamide;ethane
CID 142871656
N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methyl-2,3-dihydroindol-3-yl]-N-methyl-2-oxoacetamide
CID 71148719
N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-N-methyl-2-oxoacetamide
CID 11562294
2-[6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-5-methoxy-2-benzothiophen-1-yl]-N,N-dimethyl-2-oxoacetamide
CID 71218220
(4-benzylpiperidin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone
CID 1126109
2-[1-(cyanomethyl)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 10217847
1-[1-amino-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione
CID 71179262
ethyl 4-[2-[1-ethoxycarbonyloxy-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 69352161
ethyl [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] carbonate
CID 69352636

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-2-methylphenyl]-2-oxohex-3-enoic acid;propane?
The IUPAC name of (E)-3-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-2-methylphenyl]-2-oxohex-3-enoic acid;propane (CID 142243982) is (E)-3-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-2-methylphenyl]-2-oxohex-3-enoic acid;propane.
What is the SMILES notation for (E)-3-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-2-methylphenyl]-2-oxohex-3-enoic acid;propane?
The canonical SMILES for (E)-3-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-2-methylphenyl]-2-oxohex-3-enoic acid;propane is CC/C=C(/C(=O)C(=O)O)c1cc(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)c(OC)cc1C.CCC.
What is the InChIKey of (E)-3-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-2-methylphenyl]-2-oxohex-3-enoic acid;propane?
The InChIKey is LNVIYBCDAGXCFM-NRAHUFNESA-N. The full InChI is InChI=1S/C27H30FNO5.C3H8/c1-4-5-21(25(30)27(32)33)22-16-23(24(34-3)14-17(22)2)26(31)29-12-10-19(11-13-29)15-18-6-8-20(28)9-7-18;1-3-2/h5-9,14,16,19H,4,10-13,15H2,1-3H3,(H,32,33);3H2,1-2H3/b21-5+;.
What are the key properties of (E)-3-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-2-methylphenyl]-2-oxohex-3-enoic acid;propane?
(E)-3-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-2-methylphenyl]-2-oxohex-3-enoic acid;propane has a molecular weight of 511.63 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-2-methylphenyl]-2-oxohex-3-enoic acid;propane is sourced from PubChem (CID 142243982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).