1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol;hydrochloride

C26H31ClN2O7 — CID 44523448

IUPAC1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol;hydrochloride
SMILESCOc1cc(CCNCC(O)c2ccc([N+](=O)[O-])c(OCc3ccccc3)c2)cc(OC)c1OC.Cl
InChIInChI=1S/C26H30N2O7.ClH/c1-32-24-13-19(14-25(33-2)26(24)34-3)11-12-27-16-22(29)20-9-10-21(28(30)31)23(15-20)35-17-18-7-5-4-6-8-18;/h4-10,13-15,22,27,29H,11-12,16-17H2,1-3H3;1H
InChIKeyBDVWDBITFCBOBQ-UHFFFAOYSA-N
MW518.99 g/mol
LogP4.49
Rot. Bonds13

About 1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol;hydrochloride

1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol;hydrochloride (PubChem CID 44523448) has the molecular formula C26H31ClN2O7 and a molecular weight of 518.99 g/mol. Its IUPAC name is 1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol;hydrochloride
PubChem CID44523448
Molecular FormulaC26H31ClN2O7
Molecular Weight518.99 g/mol
Exact Mass518.18
IUPAC Name1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol;hydrochloride
SMILESCOc1cc(CCNCC(O)c2ccc([N+](=O)[O-])c(OCc3ccccc3)c2)cc(OC)c1OC.Cl
InChIInChI=1S/C26H30N2O7.ClH/c1-32-24-13-19(14-25(33-2)26(24)34-3)11-12-27-16-22(29)20-9-10-21(28(30)31)23(15-20)35-17-18-7-5-4-6-8-18;/h4-10,13-15,22,27,29H,11-12,16-17H2,1-3H3;1H
InChIKeyBDVWDBITFCBOBQ-UHFFFAOYSA-N
XLogP4.49
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.99
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol;hydrochloride?
The IUPAC name of 1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol;hydrochloride (CID 44523448) is 1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol;hydrochloride.
What is the SMILES notation for 1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol;hydrochloride?
The canonical SMILES for 1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol;hydrochloride is COc1cc(CCNCC(O)c2ccc([N+](=O)[O-])c(OCc3ccccc3)c2)cc(OC)c1OC.Cl.
What is the InChIKey of 1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol;hydrochloride?
The InChIKey is BDVWDBITFCBOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O7.ClH/c1-32-24-13-19(14-25(33-2)26(24)34-3)11-12-27-16-22(29)20-9-10-21(28(30)31)23(15-20)35-17-18-7-5-4-6-8-18;/h4-10,13-15,22,27,29H,11-12,16-17H2,1-3H3;1H.
What are the key properties of 1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol;hydrochloride?
1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol;hydrochloride has a molecular weight of 518.99 g/mol, XLogP of 4.49, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-3-phenylmethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethanol;hydrochloride is sourced from PubChem (CID 44523448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).