3-chloro-4-[(4-nitrophenoxy)methyl]benzoic acid

C14H10ClNO5 — CID 102670198

IUPAC3-chloro-4-[(4-nitrophenoxy)methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc([N+](=O)[O-])cc2)c(Cl)c1
InChIInChI=1S/C14H10ClNO5/c15-13-7-9(14(17)18)1-2-10(13)8-21-12-5-3-11(4-6-12)16(19)20/h1-7H,8H2,(H,17,18)
InChIKeyLZIUSEDOVUUDFO-UHFFFAOYSA-N
MW307.69 g/mol
LogP3.53
Rot. Bonds5

About 3-chloro-4-[(4-nitrophenoxy)methyl]benzoic acid

3-chloro-4-[(4-nitrophenoxy)methyl]benzoic acid (PubChem CID 102670198) has the molecular formula C14H10ClNO5 and a molecular weight of 307.69 g/mol. Its IUPAC name is 3-chloro-4-[(4-nitrophenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(4-nitrophenoxy)methyl]benzoic acid
PubChem CID102670198
Molecular FormulaC14H10ClNO5
Molecular Weight307.69 g/mol
Exact Mass307.02
IUPAC Name3-chloro-4-[(4-nitrophenoxy)methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc([N+](=O)[O-])cc2)c(Cl)c1
InChIInChI=1S/C14H10ClNO5/c15-13-7-9(14(17)18)1-2-10(13)8-21-12-5-3-11(4-6-12)16(19)20/h1-7H,8H2,(H,17,18)
InChIKeyLZIUSEDOVUUDFO-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

3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid
CID 102670243
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid
CID 102670100
3-[3-chloro-4-[(4-nitrophenoxy)methyl]phenyl]-1-methoxy-1-methylurea
CID 134095294
3-chloro-4-[(4-nitrophenoxy)carbonylamino]benzoic acid
CID 143673305
3-fluoro-4-[(3-nitrophenoxy)methyl]benzoic acid
CID 63073802
[5-[(2-chloro-4-nitrophenyl)methoxy]-2-pyridinyl]methanol
CID 79799534
5-[(2-chloro-4-nitrophenyl)methoxy]-2-fluoropyridine
CID 113296504
3-chloro-4-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid
CID 102670254
3-chloro-4-[(3-propan-2-ylphenoxy)methyl]benzoic acid
CID 102670114
(4-chlorophenyl)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methanone
CID 3914147
4-[(4-nitrophenyl)methoxy]benzamide
CID 7893395

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-nitrophenoxy)methyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(4-nitrophenoxy)methyl]benzoic acid (CID 102670198) is 3-chloro-4-[(4-nitrophenoxy)methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(4-nitrophenoxy)methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(4-nitrophenoxy)methyl]benzoic acid is O=C(O)c1ccc(COc2ccc([N+](=O)[O-])cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(4-nitrophenoxy)methyl]benzoic acid?
The InChIKey is LZIUSEDOVUUDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO5/c15-13-7-9(14(17)18)1-2-10(13)8-21-12-5-3-11(4-6-12)16(19)20/h1-7H,8H2,(H,17,18).
What are the key properties of 3-chloro-4-[(4-nitrophenoxy)methyl]benzoic acid?
3-chloro-4-[(4-nitrophenoxy)methyl]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 3-chloro-4-[(4-nitrophenoxy)methyl]benzoic acid is sourced from PubChem (CID 102670198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).