1-[chloro(phenoxy)methyl]-2-methoxy-5-nitro-4-phenylmethoxybenzene

C21H18ClNO5 — CID 54355322

IUPAC1-[chloro(phenoxy)methyl]-2-methoxy-5-nitro-4-phenylmethoxybenzene
SMILESCOc1cc(OCc2ccccc2)c([N+](=O)[O-])cc1C(Cl)Oc1ccccc1
InChIInChI=1S/C21H18ClNO5/c1-26-19-13-20(27-14-15-8-4-2-5-9-15)18(23(24)25)12-17(19)21(22)28-16-10-6-3-7-11-16/h2-13,21H,14H2,1H3
InChIKeyUISIDHNNYWFQLQ-UHFFFAOYSA-N
MW399.83 g/mol
LogP5.50
Rot. Bonds8

About 1-[chloro(phenoxy)methyl]-2-methoxy-5-nitro-4-phenylmethoxybenzene

1-[chloro(phenoxy)methyl]-2-methoxy-5-nitro-4-phenylmethoxybenzene (PubChem CID 54355322) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 g/mol. Its IUPAC name is 1-[chloro(phenoxy)methyl]-2-methoxy-5-nitro-4-phenylmethoxybenzene.

Molecular Properties

Compound Name1-[chloro(phenoxy)methyl]-2-methoxy-5-nitro-4-phenylmethoxybenzene
PubChem CID54355322
Molecular FormulaC21H18ClNO5
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Name1-[chloro(phenoxy)methyl]-2-methoxy-5-nitro-4-phenylmethoxybenzene
SMILESCOc1cc(OCc2ccccc2)c([N+](=O)[O-])cc1C(Cl)Oc1ccccc1
InChIInChI=1S/C21H18ClNO5/c1-26-19-13-20(27-14-15-8-4-2-5-9-15)18(23(24)25)12-17(19)21(22)28-16-10-6-3-7-11-16/h2-13,21H,14H2,1H3
InChIKeyUISIDHNNYWFQLQ-UHFFFAOYSA-N
XLogP5.50
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.83
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[chloro(phenoxy)methyl]-2-methoxy-5-nitro-4-phenylmethoxybenzene?
The IUPAC name of 1-[chloro(phenoxy)methyl]-2-methoxy-5-nitro-4-phenylmethoxybenzene (CID 54355322) is 1-[chloro(phenoxy)methyl]-2-methoxy-5-nitro-4-phenylmethoxybenzene.
What is the SMILES notation for 1-[chloro(phenoxy)methyl]-2-methoxy-5-nitro-4-phenylmethoxybenzene?
The canonical SMILES for 1-[chloro(phenoxy)methyl]-2-methoxy-5-nitro-4-phenylmethoxybenzene is COc1cc(OCc2ccccc2)c([N+](=O)[O-])cc1C(Cl)Oc1ccccc1.
What is the InChIKey of 1-[chloro(phenoxy)methyl]-2-methoxy-5-nitro-4-phenylmethoxybenzene?
The InChIKey is UISIDHNNYWFQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5/c1-26-19-13-20(27-14-15-8-4-2-5-9-15)18(23(24)25)12-17(19)21(22)28-16-10-6-3-7-11-16/h2-13,21H,14H2,1H3.
What are the key properties of 1-[chloro(phenoxy)methyl]-2-methoxy-5-nitro-4-phenylmethoxybenzene?
1-[chloro(phenoxy)methyl]-2-methoxy-5-nitro-4-phenylmethoxybenzene has a molecular weight of 399.83 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(phenoxy)methyl]-2-methoxy-5-nitro-4-phenylmethoxybenzene is sourced from PubChem (CID 54355322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).