octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate

C21H23Cl2NO5 — CID 21486095

IUPACoctyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
SMILESCCCCCCCCOC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H23Cl2NO5/c1-2-3-4-5-6-7-12-28-21(25)17-14-16(9-10-19(17)24(26)27)29-20-11-8-15(22)13-18(20)23/h8-11,13-14H,2-7,12H2,1H3
InChIKeyBKLICPGZXDNACE-UHFFFAOYSA-N
MW440.32 g/mol
LogP7.21
Rot. Bonds11

About octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate

octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate (PubChem CID 21486095) has the molecular formula C21H23Cl2NO5 and a molecular weight of 440.32 g/mol. Its IUPAC name is octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate.

Molecular Properties

Compound Nameoctyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
PubChem CID21486095
Molecular FormulaC21H23Cl2NO5
Molecular Weight440.32 g/mol
Exact Mass439.10
IUPAC Nameoctyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
SMILESCCCCCCCCOC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H23Cl2NO5/c1-2-3-4-5-6-7-12-28-21(25)17-14-16(9-10-19(17)24(26)27)29-20-11-8-15(22)13-18(20)23/h8-11,13-14H,2-7,12H2,1H3
InChIKeyBKLICPGZXDNACE-UHFFFAOYSA-N
XLogP7.21
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.32
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

hexyl 5-chloro-2-nitrobenzoate
CID 55258684
hexadecyl 2,5-dichlorobenzoate
CID 100931505
octan-2-yl 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate
CID 21486106
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374
3-phenylmethoxypropyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 14050043
O-butyl 5-(2,4-difluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate
CID 139603752
ethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate
CID 57105797
3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 67406853
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine
CID 12960259
hexyl 2-chloro-3-nitrobenzoate
CID 112580730
N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline
CID 174878979
7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate
CID 91725565

Frequently Asked Questions

What is the IUPAC name of octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate?
The IUPAC name of octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate (CID 21486095) is octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate.
What is the SMILES notation for octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate?
The canonical SMILES for octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate is CCCCCCCCOC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate?
The InChIKey is BKLICPGZXDNACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO5/c1-2-3-4-5-6-7-12-28-21(25)17-14-16(9-10-19(17)24(26)27)29-20-11-8-15(22)13-18(20)23/h8-11,13-14H,2-7,12H2,1H3.
What are the key properties of octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate?
octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate has a molecular weight of 440.32 g/mol, XLogP of 7.21, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate is sourced from PubChem (CID 21486095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).