2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl chloride

C21H32ClNO11 — CID 71417509

IUPAC2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl chloride
SMILESCOCCOCCOCCOc1cc(OCCOCCOCCOC)c([N+](=O)[O-])cc1C(=O)Cl
InChIInChI=1S/C21H32ClNO11/c1-27-3-5-29-7-9-31-11-13-33-19-16-20(18(23(25)26)15-17(19)21(22)24)34-14-12-32-10-8-30-6-4-28-2/h15-16H,3-14H2,1-2H3
InChIKeyPBYVBVBRWGPKNJ-UHFFFAOYSA-N
MW509.94 g/mol
LogP2.09
Rot. Bonds22

About 2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl chloride

2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl chloride (PubChem CID 71417509) has the molecular formula C21H32ClNO11 and a molecular weight of 509.94 g/mol. Its IUPAC name is 2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl chloride.

Molecular Properties

Compound Name2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl chloride
PubChem CID71417509
Molecular FormulaC21H32ClNO11
Molecular Weight509.94 g/mol
Exact Mass509.17
IUPAC Name2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl chloride
SMILESCOCCOCCOCCOc1cc(OCCOCCOCCOC)c([N+](=O)[O-])cc1C(=O)Cl
InChIInChI=1S/C21H32ClNO11/c1-27-3-5-29-7-9-31-11-13-33-19-16-20(18(23(25)26)15-17(19)21(22)24)34-14-12-32-10-8-30-6-4-28-2/h15-16H,3-14H2,1-2H3
InChIKeyPBYVBVBRWGPKNJ-UHFFFAOYSA-N
XLogP2.09
TPSA134.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.94
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104699239
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-nitrobenzene
CID 118410599
2-methoxy-4-(6-methylheptoxy)-5-nitrobenzoyl chloride
CID 175047277
4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560497
1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene
CID 75537168
4-amino-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl chloride
CID 102159784
5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560470
2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104560476
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
2-[5-(2-acetyloxyethoxy)-2,4-dinitrophenoxy]ethyl acetate
CID 2748936
trifluoro-[4-(2-methoxyethoxy)-3-nitrophenyl]boranuide
CID 75176094

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl chloride?
The IUPAC name of 2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl chloride (CID 71417509) is 2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl chloride.
What is the SMILES notation for 2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl chloride?
The canonical SMILES for 2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl chloride is COCCOCCOCCOc1cc(OCCOCCOCCOC)c([N+](=O)[O-])cc1C(=O)Cl.
What is the InChIKey of 2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl chloride?
The InChIKey is PBYVBVBRWGPKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClNO11/c1-27-3-5-29-7-9-31-11-13-33-19-16-20(18(23(25)26)15-17(19)21(22)24)34-14-12-32-10-8-30-6-4-28-2/h15-16H,3-14H2,1-2H3.
What are the key properties of 2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl chloride?
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl chloride has a molecular weight of 509.94 g/mol, XLogP of 2.09, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl chloride is sourced from PubChem (CID 71417509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).