4-[4-[(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl 2-methyl-2-phenylpropanoate

C32H37NO4 — CID 139808124

IUPAC4-[4-[(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl 2-methyl-2-phenylpropanoate
SMILESCC(C)(C(=O)OC(=O)CCCN1CCC(C(c2ccccc2)c2ccc(O)cc2)CC1)c1ccccc1
InChIInChI=1S/C32H37NO4/c1-32(2,27-12-7-4-8-13-27)31(36)37-29(35)14-9-21-33-22-19-26(20-23-33)30(24-10-5-3-6-11-24)25-15-17-28(34)18-16-25/h3-8,10-13,15-18,26,30,34H,9,14,19-23H2,1-2H3
InChIKeyOTYYBFNCXCQAHA-UHFFFAOYSA-N
MW499.65 g/mol
LogP6.06
Rot. Bonds9

About 4-[4-[(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl 2-methyl-2-phenylpropanoate

4-[4-[(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl 2-methyl-2-phenylpropanoate (PubChem CID 139808124) has the molecular formula C32H37NO4 and a molecular weight of 499.65 g/mol. Its IUPAC name is 4-[4-[(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl 2-methyl-2-phenylpropanoate.

Molecular Properties

Compound Name4-[4-[(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl 2-methyl-2-phenylpropanoate
PubChem CID139808124
Molecular FormulaC32H37NO4
Molecular Weight499.65 g/mol
Exact Mass499.27
IUPAC Name4-[4-[(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl 2-methyl-2-phenylpropanoate
SMILESCC(C)(C(=O)OC(=O)CCCN1CCC(C(c2ccccc2)c2ccc(O)cc2)CC1)c1ccccc1
InChIInChI=1S/C32H37NO4/c1-32(2,27-12-7-4-8-13-27)31(36)37-29(35)14-9-21-33-22-19-26(20-23-33)30(24-10-5-3-6-11-24)25-15-17-28(34)18-16-25/h3-8,10-13,15-18,26,30,34H,9,14,19-23H2,1-2H3
InChIKeyOTYYBFNCXCQAHA-UHFFFAOYSA-N
XLogP6.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[4-[(S)-(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid
CID 97303963
2-[4-[4-(4-benzhydrylpiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid
CID 20572775
ethyl 3-(4-benzhydrylpiperidin-1-yl)propanoate;methane
CID 158654311
ethyl 4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butanoate
CID 110922539
4-(4-benzhydrylpiperidin-1-yl)butan-1-amine
CID 21192630
4-(4-benzhydrylpiperidin-1-yl)-1-phenylbutan-1-ol
CID 19937449
tert-butyl 4-(4-propan-2-ylpiperidin-1-yl)butanoate
CID 152973298
tert-butyl 3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propanoate
CID 110903431
1-[3-(4-benzhydrylpiperidin-1-yl)propyl]-3-[(4-hydroxyphenyl)methyl]-1,3-diazinan-2-one
CID 10207055
2-hydroxypropyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate
CID 175674529
2-(diethylamino)ethyl 2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoate
CID 164899034
2-[4-[1-hydroxy-4-[4-(3-hydroxy-3,3-diphenylpropyl)piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid
CID 71061836

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl 2-methyl-2-phenylpropanoate?
The IUPAC name of 4-[4-[(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl 2-methyl-2-phenylpropanoate (CID 139808124) is 4-[4-[(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl 2-methyl-2-phenylpropanoate.
What is the SMILES notation for 4-[4-[(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl 2-methyl-2-phenylpropanoate?
The canonical SMILES for 4-[4-[(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl 2-methyl-2-phenylpropanoate is CC(C)(C(=O)OC(=O)CCCN1CCC(C(c2ccccc2)c2ccc(O)cc2)CC1)c1ccccc1.
What is the InChIKey of 4-[4-[(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl 2-methyl-2-phenylpropanoate?
The InChIKey is OTYYBFNCXCQAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO4/c1-32(2,27-12-7-4-8-13-27)31(36)37-29(35)14-9-21-33-22-19-26(20-23-33)30(24-10-5-3-6-11-24)25-15-17-28(34)18-16-25/h3-8,10-13,15-18,26,30,34H,9,14,19-23H2,1-2H3.
What are the key properties of 4-[4-[(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl 2-methyl-2-phenylpropanoate?
4-[4-[(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl 2-methyl-2-phenylpropanoate has a molecular weight of 499.65 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]butanoyl 2-methyl-2-phenylpropanoate is sourced from PubChem (CID 139808124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).