[5-(2-chloro-5-nitrophenyl)furan-2-yl]methyl 2-(2,4-dimethylphenoxy)acetate

C21H18ClNO6 — CID 4670474

IUPAC[5-(2-chloro-5-nitrophenyl)furan-2-yl]methyl 2-(2,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)c(C)c1
InChIInChI=1S/C21H18ClNO6/c1-13-3-7-19(14(2)9-13)27-12-21(24)28-11-16-5-8-20(29-16)17-10-15(23(25)26)4-6-18(17)22/h3-10H,11-12H2,1-2H3
InChIKeyPSIIHGZGYVJXCJ-UHFFFAOYSA-N
MW415.83 g/mol
LogP5.25
Rot. Bonds7

About [5-(2-chloro-5-nitrophenyl)furan-2-yl]methyl 2-(2,4-dimethylphenoxy)acetate

[5-(2-chloro-5-nitrophenyl)furan-2-yl]methyl 2-(2,4-dimethylphenoxy)acetate (PubChem CID 4670474) has the molecular formula C21H18ClNO6 and a molecular weight of 415.83 g/mol. Its IUPAC name is [5-(2-chloro-5-nitrophenyl)furan-2-yl]methyl 2-(2,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[5-(2-chloro-5-nitrophenyl)furan-2-yl]methyl 2-(2,4-dimethylphenoxy)acetate
PubChem CID4670474
Molecular FormulaC21H18ClNO6
Molecular Weight415.83 g/mol
Exact Mass415.08
IUPAC Name[5-(2-chloro-5-nitrophenyl)furan-2-yl]methyl 2-(2,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)c(C)c1
InChIInChI=1S/C21H18ClNO6/c1-13-3-7-19(14(2)9-13)27-12-21(24)28-11-16-5-8-20(29-16)17-10-15(23(25)26)4-6-18(17)22/h3-10H,11-12H2,1-2H3
InChIKeyPSIIHGZGYVJXCJ-UHFFFAOYSA-N
XLogP5.25
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.83
LogP ≤ 55.25
H-Bond Donors ≤ 50
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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Related Compounds

N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenoxy)acetamide
CID 17018827
(4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 832933
[5-(2,3-dichlorophenyl)furan-2-yl]methyl 2-(2,4-dichlorophenoxy)acetate
CID 22781916
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 92657688
methyl 2-[2-(2-chlorophenyl)-4-nitrophenoxy]acetate
CID 165352732
N-(2,4-dimethylphenyl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406594
2-(2,4-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 3477288
1-(2-chlorophenyl)-2-(2-methyl-4-nitrophenoxy)ethanone
CID 115766252
5-(2-chloro-5-nitrophenyl)furan-2-carboxylic acid
CID 960728
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide
CID 5342564
(4-nitrophenyl)methyl 2-(2,4-dichlorophenoxy)acetate
CID 1310079

Frequently Asked Questions

What is the IUPAC name of [5-(2-chloro-5-nitrophenyl)furan-2-yl]methyl 2-(2,4-dimethylphenoxy)acetate?
The IUPAC name of [5-(2-chloro-5-nitrophenyl)furan-2-yl]methyl 2-(2,4-dimethylphenoxy)acetate (CID 4670474) is [5-(2-chloro-5-nitrophenyl)furan-2-yl]methyl 2-(2,4-dimethylphenoxy)acetate.
What is the SMILES notation for [5-(2-chloro-5-nitrophenyl)furan-2-yl]methyl 2-(2,4-dimethylphenoxy)acetate?
The canonical SMILES for [5-(2-chloro-5-nitrophenyl)furan-2-yl]methyl 2-(2,4-dimethylphenoxy)acetate is Cc1ccc(OCC(=O)OCc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)c(C)c1.
What is the InChIKey of [5-(2-chloro-5-nitrophenyl)furan-2-yl]methyl 2-(2,4-dimethylphenoxy)acetate?
The InChIKey is PSIIHGZGYVJXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO6/c1-13-3-7-19(14(2)9-13)27-12-21(24)28-11-16-5-8-20(29-16)17-10-15(23(25)26)4-6-18(17)22/h3-10H,11-12H2,1-2H3.
What are the key properties of [5-(2-chloro-5-nitrophenyl)furan-2-yl]methyl 2-(2,4-dimethylphenoxy)acetate?
[5-(2-chloro-5-nitrophenyl)furan-2-yl]methyl 2-(2,4-dimethylphenoxy)acetate has a molecular weight of 415.83 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chloro-5-nitrophenyl)furan-2-yl]methyl 2-(2,4-dimethylphenoxy)acetate is sourced from PubChem (CID 4670474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).