5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride

C15H12ClNO5 — CID 12506411

IUPAC5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
SMILESCOc1cc(C(=O)Cl)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C15H12ClNO5/c1-21-13-7-11(15(16)18)12(17(19)20)8-14(13)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyVIRHXGVHZZUHMD-UHFFFAOYSA-N
MW321.72 g/mol
LogP3.56
Rot. Bonds6

About 5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride

5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride (PubChem CID 12506411) has the molecular formula C15H12ClNO5 and a molecular weight of 321.72 g/mol. Its IUPAC name is 5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride.

Molecular Properties

Compound Name5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
PubChem CID12506411
Molecular FormulaC15H12ClNO5
Molecular Weight321.72 g/mol
Exact Mass321.04
IUPAC Name5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
SMILESCOc1cc(C(=O)Cl)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C15H12ClNO5/c1-21-13-7-11(15(16)18)12(17(19)20)8-14(13)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyVIRHXGVHZZUHMD-UHFFFAOYSA-N
XLogP3.56
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213694
N-(2-chlorophenyl)-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213685
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one
CID 163738613
N-(2,2-difluorobutyl)-5-methoxy-N-methyl-2-nitro-4-phenylmethoxybenzamide;ethane
CID 143538950
formaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone
CID 143515872
3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride
CID 71322915
5-methoxy-4-(3-methoxypropoxy)-2-phenylmethoxybenzoyl chloride
CID 146330375
(3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
CID 142459607
(2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 67013733
methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate
CID 59440076
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-4-methylidenepyrrolidine-2-carbaldehyde
CID 76569065

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride?
The IUPAC name of 5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride (CID 12506411) is 5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride.
What is the SMILES notation for 5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride?
The canonical SMILES for 5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride is COc1cc(C(=O)Cl)c([N+](=O)[O-])cc1OCc1ccccc1.
What is the InChIKey of 5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride?
The InChIKey is VIRHXGVHZZUHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO5/c1-21-13-7-11(15(16)18)12(17(19)20)8-14(13)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of 5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride?
5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride has a molecular weight of 321.72 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride is sourced from PubChem (CID 12506411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).