but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid

C32H43NO7 — CID 67903218

IUPACbut-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid
SMILESCC(C)(C)c1ccc(C(OC2CCN(CCCCCC(=O)O)CC2)c2ccccc2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C28H39NO3.C4H4O4/c1-28(2,3)24-15-13-23(14-16-24)27(22-10-6-4-7-11-22)32-25-17-20-29(21-18-25)19-9-5-8-12-26(30)31;5-3(6)1-2-4(7)8/h4,6-7,10-11,13-16,25,27H,5,8-9,12,17-21H2,1-3H3,(H,30,31);1-2H,(H,5,6)(H,7,8)
InChIKeyNBGMECCKTIGFQX-UHFFFAOYSA-N
MW553.70 g/mol
LogP5.91
Rot. Bonds12

About but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid

but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid (PubChem CID 67903218) has the molecular formula C32H43NO7 and a molecular weight of 553.70 g/mol. Its IUPAC name is but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid.

Molecular Properties

Compound Namebut-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid
PubChem CID67903218
Molecular FormulaC32H43NO7
Molecular Weight553.70 g/mol
Exact Mass553.30
IUPAC Namebut-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid
SMILESCC(C)(C)c1ccc(C(OC2CCN(CCCCCC(=O)O)CC2)c2ccccc2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C28H39NO3.C4H4O4/c1-28(2,3)24-15-13-23(14-16-24)27(22-10-6-4-7-11-22)32-25-17-20-29(21-18-25)19-9-5-8-12-26(30)31;5-3(6)1-2-4(7)8/h4,6-7,10-11,13-16,25,27H,5,8-9,12,17-21H2,1-3H3,(H,30,31);1-2H,(H,5,6)(H,7,8)
InChIKeyNBGMECCKTIGFQX-UHFFFAOYSA-N
XLogP5.91
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 67903102
7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 139601792
but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one
CID 70440131
6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride
CID 67903314
4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid
CID 67421040
4-[(4-tert-butylphenyl)-phenylmethoxy]-1-methylpiperidine
CID 19874379
methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate
CID 139601779
ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate
CID 19874399
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
4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride
CID 67831658
3-[4-[bis(4-methylphenyl)methoxy]piperidin-1-yl]propanoic acid
CID 10316907
2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid
CID 170346295

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid?
The IUPAC name of but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid (CID 67903218) is but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid.
What is the SMILES notation for but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid?
The canonical SMILES for but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid is CC(C)(C)c1ccc(C(OC2CCN(CCCCCC(=O)O)CC2)c2ccccc2)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid?
The InChIKey is NBGMECCKTIGFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO3.C4H4O4/c1-28(2,3)24-15-13-23(14-16-24)27(22-10-6-4-7-11-22)32-25-17-20-29(21-18-25)19-9-5-8-12-26(30)31;5-3(6)1-2-4(7)8/h4,6-7,10-11,13-16,25,27H,5,8-9,12,17-21H2,1-3H3,(H,30,31);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid?
but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid has a molecular weight of 553.70 g/mol, XLogP of 5.91, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid is sourced from PubChem (CID 67903218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).