2-[3-chloro-5-(4-methyl-2-nitrophenoxy)phenyl]acetic acid;N-ethylformamide

C18H19ClN2O6 — CID 142916275

IUPAC2-[3-chloro-5-(4-methyl-2-nitrophenoxy)phenyl]acetic acid;N-ethylformamide
SMILESCCNC=O.Cc1ccc(Oc2cc(Cl)cc(CC(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClNO5.C3H7NO/c1-9-2-3-14(13(4-9)17(20)21)22-12-6-10(7-15(18)19)5-11(16)8-12;1-2-4-3-5/h2-6,8H,7H2,1H3,(H,18,19);3H,2H2,1H3,(H,4,5)
InChIKeyANUPGRVFWJYKNE-UHFFFAOYSA-N
MW394.81 g/mol
LogP3.73
Rot. Bonds7

About 2-[3-chloro-5-(4-methyl-2-nitrophenoxy)phenyl]acetic acid;N-ethylformamide

2-[3-chloro-5-(4-methyl-2-nitrophenoxy)phenyl]acetic acid;N-ethylformamide (PubChem CID 142916275) has the molecular formula C18H19ClN2O6 and a molecular weight of 394.81 g/mol. Its IUPAC name is 2-[3-chloro-5-(4-methyl-2-nitrophenoxy)phenyl]acetic acid;N-ethylformamide.

Molecular Properties

Compound Name2-[3-chloro-5-(4-methyl-2-nitrophenoxy)phenyl]acetic acid;N-ethylformamide
PubChem CID142916275
Molecular FormulaC18H19ClN2O6
Molecular Weight394.81 g/mol
Exact Mass394.09
IUPAC Name2-[3-chloro-5-(4-methyl-2-nitrophenoxy)phenyl]acetic acid;N-ethylformamide
SMILESCCNC=O.Cc1ccc(Oc2cc(Cl)cc(CC(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClNO5.C3H7NO/c1-9-2-3-14(13(4-9)17(20)21)22-12-6-10(7-15(18)19)5-11(16)8-12;1-2-4-3-5/h2-6,8H,7H2,1H3,(H,18,19);3H,2H2,1H3,(H,4,5)
InChIKeyANUPGRVFWJYKNE-UHFFFAOYSA-N
XLogP3.73
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 2-[3-chloro-5-(4-methyl-2-nitrophenoxy)phenyl]acetic acid;N-ethylformamide?
The IUPAC name of 2-[3-chloro-5-(4-methyl-2-nitrophenoxy)phenyl]acetic acid;N-ethylformamide (CID 142916275) is 2-[3-chloro-5-(4-methyl-2-nitrophenoxy)phenyl]acetic acid;N-ethylformamide.
What is the SMILES notation for 2-[3-chloro-5-(4-methyl-2-nitrophenoxy)phenyl]acetic acid;N-ethylformamide?
The canonical SMILES for 2-[3-chloro-5-(4-methyl-2-nitrophenoxy)phenyl]acetic acid;N-ethylformamide is CCNC=O.Cc1ccc(Oc2cc(Cl)cc(CC(=O)O)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-chloro-5-(4-methyl-2-nitrophenoxy)phenyl]acetic acid;N-ethylformamide?
The InChIKey is ANUPGRVFWJYKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO5.C3H7NO/c1-9-2-3-14(13(4-9)17(20)21)22-12-6-10(7-15(18)19)5-11(16)8-12;1-2-4-3-5/h2-6,8H,7H2,1H3,(H,18,19);3H,2H2,1H3,(H,4,5).
What are the key properties of 2-[3-chloro-5-(4-methyl-2-nitrophenoxy)phenyl]acetic acid;N-ethylformamide?
2-[3-chloro-5-(4-methyl-2-nitrophenoxy)phenyl]acetic acid;N-ethylformamide has a molecular weight of 394.81 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(4-methyl-2-nitrophenoxy)phenyl]acetic acid;N-ethylformamide is sourced from PubChem (CID 142916275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).