3-methoxy-4-(4-nitrophenoxy)benzoic acid

C14H11NO6 — CID 61395589

IUPAC3-methoxy-4-(4-nitrophenoxy)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11NO6/c1-20-13-8-9(14(16)17)2-7-12(13)21-11-5-3-10(4-6-11)15(18)19/h2-8H,1H3,(H,16,17)
InChIKeyDNKZAZDVJZVQCR-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.09
Rot. Bonds5

About 3-methoxy-4-(4-nitrophenoxy)benzoic acid

3-methoxy-4-(4-nitrophenoxy)benzoic acid (PubChem CID 61395589) has the molecular formula C14H11NO6 and a molecular weight of 289.24 g/mol. Its IUPAC name is 3-methoxy-4-(4-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-(4-nitrophenoxy)benzoic acid
PubChem CID61395589
Molecular FormulaC14H11NO6
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Name3-methoxy-4-(4-nitrophenoxy)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11NO6/c1-20-13-8-9(14(16)17)2-7-12(13)21-11-5-3-10(4-6-11)15(18)19/h2-8H,1H3,(H,16,17)
InChIKeyDNKZAZDVJZVQCR-UHFFFAOYSA-N
XLogP3.09
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.09
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

4-(4-fluorophenoxy)-3-methoxybenzoic acid
CID 170440931
[3,4-bis(4-nitrophenoxy)phenyl]-phenylmethanone
CID 139816675
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090
4-(2-iodo-4-nitrophenoxy)benzoic acid
CID 66092885
4-(4-methoxy-3-nitrophenoxy)benzoic acid
CID 103201557
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
[1-[3-methoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate
CID 68969954
3,4-dimethoxybenzoic acid;methanol
CID 144580050
2,3-dichloro-1-methoxy-4-(4-nitrophenoxy)benzene
CID 13145675
N-[4-methoxy-3-(4-nitrophenoxy)phenyl]acetamide
CID 58929108
3-(2,5-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enoic acid
CID 145381862
[4-(2-methoxy-4-nitrophenoxy)phenyl]methanamine
CID 62110461

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(4-nitrophenoxy)benzoic acid?
The IUPAC name of 3-methoxy-4-(4-nitrophenoxy)benzoic acid (CID 61395589) is 3-methoxy-4-(4-nitrophenoxy)benzoic acid.
What is the SMILES notation for 3-methoxy-4-(4-nitrophenoxy)benzoic acid?
The canonical SMILES for 3-methoxy-4-(4-nitrophenoxy)benzoic acid is COc1cc(C(=O)O)ccc1Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methoxy-4-(4-nitrophenoxy)benzoic acid?
The InChIKey is DNKZAZDVJZVQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO6/c1-20-13-8-9(14(16)17)2-7-12(13)21-11-5-3-10(4-6-11)15(18)19/h2-8H,1H3,(H,16,17).
What are the key properties of 3-methoxy-4-(4-nitrophenoxy)benzoic acid?
3-methoxy-4-(4-nitrophenoxy)benzoic acid has a molecular weight of 289.24 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(4-nitrophenoxy)benzoic acid is sourced from PubChem (CID 61395589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).