2-methoxy-4-(6-methylheptoxy)-5-nitrobenzoyl chloride

C16H22ClNO5 — CID 175047277

IUPAC2-methoxy-4-(6-methylheptoxy)-5-nitrobenzoyl chloride
SMILESCOc1cc(OCCCCCC(C)C)c([N+](=O)[O-])cc1C(=O)Cl
InChIInChI=1S/C16H22ClNO5/c1-11(2)7-5-4-6-8-23-15-10-14(22-3)12(16(17)19)9-13(15)18(20)21/h9-11H,4-8H2,1-3H3
InChIKeyGORHZVBXBVFDIH-UHFFFAOYSA-N
MW343.81 g/mol
LogP4.58
Rot. Bonds10

About 2-methoxy-4-(6-methylheptoxy)-5-nitrobenzoyl chloride

2-methoxy-4-(6-methylheptoxy)-5-nitrobenzoyl chloride (PubChem CID 175047277) has the molecular formula C16H22ClNO5 and a molecular weight of 343.81 g/mol. Its IUPAC name is 2-methoxy-4-(6-methylheptoxy)-5-nitrobenzoyl chloride.

Molecular Properties

Compound Name2-methoxy-4-(6-methylheptoxy)-5-nitrobenzoyl chloride
PubChem CID175047277
Molecular FormulaC16H22ClNO5
Molecular Weight343.81 g/mol
Exact Mass343.12
IUPAC Name2-methoxy-4-(6-methylheptoxy)-5-nitrobenzoyl chloride
SMILESCOc1cc(OCCCCCC(C)C)c([N+](=O)[O-])cc1C(=O)Cl
InChIInChI=1S/C16H22ClNO5/c1-11(2)7-5-4-6-8-23-15-10-14(22-3)12(16(17)19)9-13(15)18(20)21/h9-11H,4-8H2,1-3H3
InChIKeyGORHZVBXBVFDIH-UHFFFAOYSA-N
XLogP4.58
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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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Related Compounds

2,4-dimethoxy-5-nitrobenzoyl chloride
CID 21406539
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl chloride
CID 71417509
5-chloro-1-(2,4-dimethoxy-5-nitrophenyl)pentan-1-one
CID 18931278
1-methoxy-4-(6-methylheptyl)-2-nitrobenzene
CID 154397159
2-bromo-4-methoxy-5-nitrobenzoyl chloride
CID 171007108
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene
CID 156841575
4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide
CID 7297448
5-[(2,4-didodecoxy-5-nitrobenzoyl)amino]-2,4-dimethoxy-N-(5-methyl-2-octoxyphenyl)benzamide
CID 11498926
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
2-cyano-5-methoxy-4-nitrobenzoyl chloride
CID 171027143
2-formyl-5-methoxy-4-nitrobenzoyl chloride
CID 171023304

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(6-methylheptoxy)-5-nitrobenzoyl chloride?
The IUPAC name of 2-methoxy-4-(6-methylheptoxy)-5-nitrobenzoyl chloride (CID 175047277) is 2-methoxy-4-(6-methylheptoxy)-5-nitrobenzoyl chloride.
What is the SMILES notation for 2-methoxy-4-(6-methylheptoxy)-5-nitrobenzoyl chloride?
The canonical SMILES for 2-methoxy-4-(6-methylheptoxy)-5-nitrobenzoyl chloride is COc1cc(OCCCCCC(C)C)c([N+](=O)[O-])cc1C(=O)Cl.
What is the InChIKey of 2-methoxy-4-(6-methylheptoxy)-5-nitrobenzoyl chloride?
The InChIKey is GORHZVBXBVFDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO5/c1-11(2)7-5-4-6-8-23-15-10-14(22-3)12(16(17)19)9-13(15)18(20)21/h9-11H,4-8H2,1-3H3.
What are the key properties of 2-methoxy-4-(6-methylheptoxy)-5-nitrobenzoyl chloride?
2-methoxy-4-(6-methylheptoxy)-5-nitrobenzoyl chloride has a molecular weight of 343.81 g/mol, XLogP of 4.58, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(6-methylheptoxy)-5-nitrobenzoyl chloride is sourced from PubChem (CID 175047277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).