4-chloro-2-[(4-nitrophenyl)methoxy]benzoic acid

C14H10ClNO5 — CID 45418753

IUPAC4-chloro-2-[(4-nitrophenyl)methoxy]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10ClNO5/c15-10-3-6-12(14(17)18)13(7-10)21-8-9-1-4-11(5-2-9)16(19)20/h1-7H,8H2,(H,17,18)
InChIKeyHHVBCJHTOARAPH-UHFFFAOYSA-N
MW307.69 g/mol
LogP3.53
Rot. Bonds5

About 4-chloro-2-[(4-nitrophenyl)methoxy]benzoic acid

4-chloro-2-[(4-nitrophenyl)methoxy]benzoic acid (PubChem CID 45418753) has the molecular formula C14H10ClNO5 and a molecular weight of 307.69 g/mol. Its IUPAC name is 4-chloro-2-[(4-nitrophenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(4-nitrophenyl)methoxy]benzoic acid
PubChem CID45418753
Molecular FormulaC14H10ClNO5
Molecular Weight307.69 g/mol
Exact Mass307.02
IUPAC Name4-chloro-2-[(4-nitrophenyl)methoxy]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10ClNO5/c15-10-3-6-12(14(17)18)13(7-10)21-8-9-1-4-11(5-2-9)16(19)20/h1-7H,8H2,(H,17,18)
InChIKeyHHVBCJHTOARAPH-UHFFFAOYSA-N
XLogP3.53
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-2-[(3,5-dimethylphenyl)methoxy]benzoic acid
CID 63463866
4-chloro-2-(2-chloro-4-nitrophenoxy)benzoic acid
CID 61395911
2-[(4-chlorophenyl)methoxy]-4-methoxybenzoic acid
CID 20991387
1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone
CID 60701241
5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid
CID 65125040
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate
CID 91681746
2-[(4-chlorophenyl)methoxy]-4-nitroaniline
CID 15181471
2-[(3-bromo-4-methoxyphenyl)methoxy]-4-chlorobenzoic acid
CID 45286799
4-chloro-2-(4-nitrophenyl)benzoic acid
CID 175503510
1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 25235957
2-[(4-chlorophenyl)methoxy]-5-nitroaniline
CID 65127132

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-nitrophenyl)methoxy]benzoic acid?
The IUPAC name of 4-chloro-2-[(4-nitrophenyl)methoxy]benzoic acid (CID 45418753) is 4-chloro-2-[(4-nitrophenyl)methoxy]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(4-nitrophenyl)methoxy]benzoic acid?
The canonical SMILES for 4-chloro-2-[(4-nitrophenyl)methoxy]benzoic acid is O=C(O)c1ccc(Cl)cc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-2-[(4-nitrophenyl)methoxy]benzoic acid?
The InChIKey is HHVBCJHTOARAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO5/c15-10-3-6-12(14(17)18)13(7-10)21-8-9-1-4-11(5-2-9)16(19)20/h1-7H,8H2,(H,17,18).
What are the key properties of 4-chloro-2-[(4-nitrophenyl)methoxy]benzoic acid?
4-chloro-2-[(4-nitrophenyl)methoxy]benzoic acid has a molecular weight of 307.69 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-nitrophenyl)methoxy]benzoic acid is sourced from PubChem (CID 45418753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).