4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid

C14H10ClNO6 — CID 2405242

IUPAC4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClNO6/c1-21-13-6-8(14(17)18)2-4-12(13)22-11-5-3-9(15)7-10(11)16(19)20/h2-7H,1H3,(H,17,18)
InChIKeyWOCRDYXNUSMNTM-UHFFFAOYSA-N
MW323.69 g/mol
LogP3.75
Rot. Bonds5

About 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid

4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid (PubChem CID 2405242) has the molecular formula C14H10ClNO6 and a molecular weight of 323.69 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
PubChem CID2405242
Molecular FormulaC14H10ClNO6
Molecular Weight323.69 g/mol
Exact Mass323.02
IUPAC Name4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClNO6/c1-21-13-6-8(14(17)18)2-4-12(13)22-11-5-3-9(15)7-10(11)16(19)20/h2-7H,1H3,(H,17,18)
InChIKeyWOCRDYXNUSMNTM-UHFFFAOYSA-N
XLogP3.75
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.69
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 2575796
N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide
CID 119524853
N-benzyl-4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-methylbenzamide
CID 27665732
4-(4-chloro-2-nitrophenoxy)-N-(4-fluoro-3-nitrophenyl)-3-methoxybenzamide
CID 26696729
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2,4,6-trimethylphenyl)benzamide
CID 26085838
4-(4-chloro-2-nitrophenoxy)-N-(3,4-dimethylphenyl)-3-methoxybenzamide
CID 18281892
1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide
CID 42977352
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylphenyl)benzamide
CID 7946667
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
4-(4-chloro-2-nitrophenoxy)-N-(2,4-difluorophenyl)-3-methoxybenzamide
CID 26681382
[2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 2575768

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid?
The IUPAC name of 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid (CID 2405242) is 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid.
What is the SMILES notation for 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid?
The canonical SMILES for 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid?
The InChIKey is WOCRDYXNUSMNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO6/c1-21-13-6-8(14(17)18)2-4-12(13)22-11-5-3-9(15)7-10(11)16(19)20/h2-7H,1H3,(H,17,18).
What are the key properties of 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid?
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid has a molecular weight of 323.69 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid is sourced from PubChem (CID 2405242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).