but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one

C34H41NO6S — CID 70440131

IUPACbut-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3cccs3)CC2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C30H37NO2S.C4H4O4/c1-30(2,3)25-15-13-23(14-16-25)27(32)11-7-19-31-20-17-26(18-21-31)33-29(28-12-8-22-34-28)24-9-5-4-6-10-24;5-3(6)1-2-4(7)8/h4-6,8-10,12-16,22,26,29H,7,11,17-21H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyKTDNWFCPLMJLEG-UHFFFAOYSA-N
MW591.77 g/mol
LogP6.99
Rot. Bonds11

About but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one

but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one (PubChem CID 70440131) has the molecular formula C34H41NO6S and a molecular weight of 591.77 g/mol. Its IUPAC name is but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Namebut-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one
PubChem CID70440131
Molecular FormulaC34H41NO6S
Molecular Weight591.77 g/mol
Exact Mass591.27
IUPAC Namebut-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3cccs3)CC2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C30H37NO2S.C4H4O4/c1-30(2,3)25-15-13-23(14-16-25)27(32)11-7-19-31-20-17-26(18-21-31)33-29(28-12-8-22-34-28)24-9-5-4-6-10-24;5-3(6)1-2-4(7)8/h4-6,8-10,12-16,22,26,29H,7,11,17-21H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyKTDNWFCPLMJLEG-UHFFFAOYSA-N
XLogP6.99
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.77
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid
CID 67421040
but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid
CID 67903218
2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid
CID 170346295
[2-(dimethylamino)-2-oxoethyl] 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate
CID 175303379
2-(diethylamino)ethyl 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate
CID 164899034
but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 67903102
(1Z)-1-[4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butylidene]guanidine
CID 166057240
2-[4-[4-(4-benzhydrylpiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid
CID 20572775
6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-2-tert-butyl-[1,2,4]triazolo[1,5-b]pyridazine;(E)-but-2-enedioic acid
CID 22989274
2-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-2-(4-tert-butylbenzoyl)-1,3-dioxepine-4,7-dione
CID 156697684
2-[4-[4-[4-[(S)-(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid
CID 97303963
4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]-1-phenylbutan-1-one
CID 15055881

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one?
The IUPAC name of but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one (CID 70440131) is but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one.
What is the SMILES notation for but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one?
The canonical SMILES for but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one is CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3cccs3)CC2)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one?
The InChIKey is KTDNWFCPLMJLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO2S.C4H4O4/c1-30(2,3)25-15-13-23(14-16-25)27(32)11-7-19-31-20-17-26(18-21-31)33-29(28-12-8-22-34-28)24-9-5-4-6-10-24;5-3(6)1-2-4(7)8/h4-6,8-10,12-16,22,26,29H,7,11,17-21H2,1-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one?
but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one has a molecular weight of 591.77 g/mol, XLogP of 6.99, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 70440131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).