4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid

C32H42NO6P — CID 67421040

IUPAC4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid
SMILESCC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1.O=P(O)(O)O
InChIInChI=1S/C32H39NO2.H3O4P/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27;1-5(2,3)4/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3;(H3,1,2,3,4)
InChIKeyYRIKMGRCWTVHEP-UHFFFAOYSA-N
MW567.66 g/mol
LogP6.29
Rot. Bonds9

About 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid

4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid (PubChem CID 67421040) has the molecular formula C32H42NO6P and a molecular weight of 567.66 g/mol. Its IUPAC name is 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid.

Molecular Properties

Compound Name4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid
PubChem CID67421040
Molecular FormulaC32H42NO6P
Molecular Weight567.66 g/mol
Exact Mass567.27
IUPAC Name4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid
SMILESCC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1.O=P(O)(O)O
InChIInChI=1S/C32H39NO2.H3O4P/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27;1-5(2,3)4/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3;(H3,1,2,3,4)
InChIKeyYRIKMGRCWTVHEP-UHFFFAOYSA-N
XLogP6.29
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.66
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid;methanesulfonic acid
CID 170346295
but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one
CID 70440131
[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;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid
CID 67903218
(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
2-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-2-(4-tert-butylbenzoyl)-1,3-dioxepine-4,7-dione
CID 156697684
4-[(4-tert-butylphenyl)-phenylmethoxy]-1-methylpiperidine
CID 19874379
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine;2-methylpropanoic acid
CID 158283333
7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 139601792
2-[4-[4-[4-[(S)-(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid
CID 97303963

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid?
The IUPAC name of 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid (CID 67421040) is 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid.
What is the SMILES notation for 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid?
The canonical SMILES for 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid is CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1.O=P(O)(O)O.
What is the InChIKey of 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid?
The InChIKey is YRIKMGRCWTVHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO2.H3O4P/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27;1-5(2,3)4/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3;(H3,1,2,3,4).
What are the key properties of 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid?
4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid has a molecular weight of 567.66 g/mol, XLogP of 6.29, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid is sourced from PubChem (CID 67421040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).