4-[3-[2,5-dimethoxy-3-nitro-6-(2-piperidin-1-ylethoxy)phenyl]-3-hydroxypropyl]phenol

C24H32N2O7 — CID 13337420

IUPAC4-[3-[2,5-dimethoxy-3-nitro-6-(2-piperidin-1-ylethoxy)phenyl]-3-hydroxypropyl]phenol
SMILESCOc1cc([N+](=O)[O-])c(OC)c(C(O)CCc2ccc(O)cc2)c1OCCN1CCCCC1
InChIInChI=1S/C24H32N2O7/c1-31-21-16-19(26(29)30)23(32-2)22(20(28)11-8-17-6-9-18(27)10-7-17)24(21)33-15-14-25-12-4-3-5-13-25/h6-7,9-10,16,20,27-28H,3-5,8,11-15H2,1-2H3
InChIKeyBPOQSCPOPHFACD-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.85
Rot. Bonds11

About 4-[3-[2,5-dimethoxy-3-nitro-6-(2-piperidin-1-ylethoxy)phenyl]-3-hydroxypropyl]phenol

4-[3-[2,5-dimethoxy-3-nitro-6-(2-piperidin-1-ylethoxy)phenyl]-3-hydroxypropyl]phenol (PubChem CID 13337420) has the molecular formula C24H32N2O7 and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-[3-[2,5-dimethoxy-3-nitro-6-(2-piperidin-1-ylethoxy)phenyl]-3-hydroxypropyl]phenol.

Molecular Properties

Compound Name4-[3-[2,5-dimethoxy-3-nitro-6-(2-piperidin-1-ylethoxy)phenyl]-3-hydroxypropyl]phenol
PubChem CID13337420
Molecular FormulaC24H32N2O7
Molecular Weight460.53 g/mol
Exact Mass460.22
IUPAC Name4-[3-[2,5-dimethoxy-3-nitro-6-(2-piperidin-1-ylethoxy)phenyl]-3-hydroxypropyl]phenol
SMILESCOc1cc([N+](=O)[O-])c(OC)c(C(O)CCc2ccc(O)cc2)c1OCCN1CCCCC1
InChIInChI=1S/C24H32N2O7/c1-31-21-16-19(26(29)30)23(32-2)22(20(28)11-8-17-6-9-18(27)10-7-17)24(21)33-15-14-25-12-4-3-5-13-25/h6-7,9-10,16,20,27-28H,3-5,8,11-15H2,1-2H3
InChIKeyBPOQSCPOPHFACD-UHFFFAOYSA-N
XLogP3.85
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[3-[2,5-dimethoxy-3-nitro-6-(2-piperidin-1-ylethoxy)phenyl]-3-hydroxypropyl]phenol?
The IUPAC name of 4-[3-[2,5-dimethoxy-3-nitro-6-(2-piperidin-1-ylethoxy)phenyl]-3-hydroxypropyl]phenol (CID 13337420) is 4-[3-[2,5-dimethoxy-3-nitro-6-(2-piperidin-1-ylethoxy)phenyl]-3-hydroxypropyl]phenol.
What is the SMILES notation for 4-[3-[2,5-dimethoxy-3-nitro-6-(2-piperidin-1-ylethoxy)phenyl]-3-hydroxypropyl]phenol?
The canonical SMILES for 4-[3-[2,5-dimethoxy-3-nitro-6-(2-piperidin-1-ylethoxy)phenyl]-3-hydroxypropyl]phenol is COc1cc([N+](=O)[O-])c(OC)c(C(O)CCc2ccc(O)cc2)c1OCCN1CCCCC1.
What is the InChIKey of 4-[3-[2,5-dimethoxy-3-nitro-6-(2-piperidin-1-ylethoxy)phenyl]-3-hydroxypropyl]phenol?
The InChIKey is BPOQSCPOPHFACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O7/c1-31-21-16-19(26(29)30)23(32-2)22(20(28)11-8-17-6-9-18(27)10-7-17)24(21)33-15-14-25-12-4-3-5-13-25/h6-7,9-10,16,20,27-28H,3-5,8,11-15H2,1-2H3.
What are the key properties of 4-[3-[2,5-dimethoxy-3-nitro-6-(2-piperidin-1-ylethoxy)phenyl]-3-hydroxypropyl]phenol?
4-[3-[2,5-dimethoxy-3-nitro-6-(2-piperidin-1-ylethoxy)phenyl]-3-hydroxypropyl]phenol has a molecular weight of 460.53 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,5-dimethoxy-3-nitro-6-(2-piperidin-1-ylethoxy)phenyl]-3-hydroxypropyl]phenol is sourced from PubChem (CID 13337420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).