4-(2-chloro-3-nitrophenyl)-1-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2,4,6-trimethylpyridine-3,5-dicarboxylic acid

C27H29ClFN3O6 — CID 70042713

IUPAC4-(2-chloro-3-nitrophenyl)-1-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2,4,6-trimethylpyridine-3,5-dicarboxylic acid
SMILESCCN(CCN1C(C)=C(C(=O)O)C(C)(c2cccc([N+](=O)[O-])c2Cl)C(C(=O)O)=C1C)Cc1ccc(F)cc1
InChIInChI=1S/C27H29ClFN3O6/c1-5-30(15-18-9-11-19(29)12-10-18)13-14-31-16(2)22(25(33)34)27(4,23(17(31)3)26(35)36)20-7-6-8-21(24(20)28)32(37)38/h6-12H,5,13-15H2,1-4H3,(H,33,34)(H,35,36)
InChIKeyLMTQKWKVKKDRMY-UHFFFAOYSA-N
MW546.00 g/mol
LogP5.20
Rot. Bonds10

About 4-(2-chloro-3-nitrophenyl)-1-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2,4,6-trimethylpyridine-3,5-dicarboxylic acid

4-(2-chloro-3-nitrophenyl)-1-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2,4,6-trimethylpyridine-3,5-dicarboxylic acid (PubChem CID 70042713) has the molecular formula C27H29ClFN3O6 and a molecular weight of 546.00 g/mol. Its IUPAC name is 4-(2-chloro-3-nitrophenyl)-1-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2,4,6-trimethylpyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-3-nitrophenyl)-1-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2,4,6-trimethylpyridine-3,5-dicarboxylic acid
PubChem CID70042713
Molecular FormulaC27H29ClFN3O6
Molecular Weight546.00 g/mol
Exact Mass545.17
IUPAC Name4-(2-chloro-3-nitrophenyl)-1-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2,4,6-trimethylpyridine-3,5-dicarboxylic acid
SMILESCCN(CCN1C(C)=C(C(=O)O)C(C)(c2cccc([N+](=O)[O-])c2Cl)C(C(=O)O)=C1C)Cc1ccc(F)cc1
InChIInChI=1S/C27H29ClFN3O6/c1-5-30(15-18-9-11-19(29)12-10-18)13-14-31-16(2)22(25(33)34)27(4,23(17(31)3)26(35)36)20-7-6-8-21(24(20)28)32(37)38/h6-12H,5,13-15H2,1-4H3,(H,33,34)(H,35,36)
InChIKeyLMTQKWKVKKDRMY-UHFFFAOYSA-N
XLogP5.20
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.00
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 4-(2-chloro-3-nitrophenyl)-1-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2,4,6-trimethylpyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-(2-chloro-3-nitrophenyl)-1-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2,4,6-trimethylpyridine-3,5-dicarboxylic acid (CID 70042713) is 4-(2-chloro-3-nitrophenyl)-1-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2,4,6-trimethylpyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(2-chloro-3-nitrophenyl)-1-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2,4,6-trimethylpyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(2-chloro-3-nitrophenyl)-1-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2,4,6-trimethylpyridine-3,5-dicarboxylic acid is CCN(CCN1C(C)=C(C(=O)O)C(C)(c2cccc([N+](=O)[O-])c2Cl)C(C(=O)O)=C1C)Cc1ccc(F)cc1.
What is the InChIKey of 4-(2-chloro-3-nitrophenyl)-1-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2,4,6-trimethylpyridine-3,5-dicarboxylic acid?
The InChIKey is LMTQKWKVKKDRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O6/c1-5-30(15-18-9-11-19(29)12-10-18)13-14-31-16(2)22(25(33)34)27(4,23(17(31)3)26(35)36)20-7-6-8-21(24(20)28)32(37)38/h6-12H,5,13-15H2,1-4H3,(H,33,34)(H,35,36).
What are the key properties of 4-(2-chloro-3-nitrophenyl)-1-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2,4,6-trimethylpyridine-3,5-dicarboxylic acid?
4-(2-chloro-3-nitrophenyl)-1-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2,4,6-trimethylpyridine-3,5-dicarboxylic acid has a molecular weight of 546.00 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-nitrophenyl)-1-[2-[ethyl-[(4-fluorophenyl)methyl]amino]ethyl]-2,4,6-trimethylpyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70042713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).