(4-nitrophenyl) 4-[hydroxy-bis(3-methoxyphenyl)methyl]piperidine-1-carboxylate

C27H28N2O7 — CID 45104759

IUPAC(4-nitrophenyl) 4-[hydroxy-bis(3-methoxyphenyl)methyl]piperidine-1-carboxylate
SMILESCOc1cccc(C(O)(c2cccc(OC)c2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C27H28N2O7/c1-34-24-7-3-5-20(17-24)27(31,21-6-4-8-25(18-21)35-2)19-13-15-28(16-14-19)26(30)36-23-11-9-22(10-12-23)29(32)33/h3-12,17-19,31H,13-16H2,1-2H3
InChIKeyAQMNFHDKMYQSLM-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.76
Rot. Bonds7

About (4-nitrophenyl) 4-[hydroxy-bis(3-methoxyphenyl)methyl]piperidine-1-carboxylate

(4-nitrophenyl) 4-[hydroxy-bis(3-methoxyphenyl)methyl]piperidine-1-carboxylate (PubChem CID 45104759) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[hydroxy-bis(3-methoxyphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-[hydroxy-bis(3-methoxyphenyl)methyl]piperidine-1-carboxylate
PubChem CID45104759
Molecular FormulaC27H28N2O7
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Name(4-nitrophenyl) 4-[hydroxy-bis(3-methoxyphenyl)methyl]piperidine-1-carboxylate
SMILESCOc1cccc(C(O)(c2cccc(OC)c2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C27H28N2O7/c1-34-24-7-3-5-20(17-24)27(31,21-6-4-8-25(18-21)35-2)19-13-15-28(16-14-19)26(30)36-23-11-9-22(10-12-23)29(32)33/h3-12,17-19,31H,13-16H2,1-2H3
InChIKeyAQMNFHDKMYQSLM-UHFFFAOYSA-N
XLogP4.76
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-[hydroxy-bis(3-methoxyphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-[hydroxy-bis(3-methoxyphenyl)methyl]piperidine-1-carboxylate (CID 45104759) is (4-nitrophenyl) 4-[hydroxy-bis(3-methoxyphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-[hydroxy-bis(3-methoxyphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-[hydroxy-bis(3-methoxyphenyl)methyl]piperidine-1-carboxylate is COc1cccc(C(O)(c2cccc(OC)c2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)c1.
What is the InChIKey of (4-nitrophenyl) 4-[hydroxy-bis(3-methoxyphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is AQMNFHDKMYQSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7/c1-34-24-7-3-5-20(17-24)27(31,21-6-4-8-25(18-21)35-2)19-13-15-28(16-14-19)26(30)36-23-11-9-22(10-12-23)29(32)33/h3-12,17-19,31H,13-16H2,1-2H3.
What are the key properties of (4-nitrophenyl) 4-[hydroxy-bis(3-methoxyphenyl)methyl]piperidine-1-carboxylate?
(4-nitrophenyl) 4-[hydroxy-bis(3-methoxyphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 492.53 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-[hydroxy-bis(3-methoxyphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 45104759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).