4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-nitrobenzoic acid

C19H19NO7 — CID 14523484

IUPAC4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-nitrobenzoic acid
SMILESCCCc1c(OCc2ccc(C(=O)O)cc2[N+](=O)[O-])ccc(C(C)=O)c1O
InChIInChI=1S/C19H19NO7/c1-3-4-15-17(8-7-14(11(2)21)18(15)22)27-10-13-6-5-12(19(23)24)9-16(13)20(25)26/h5-9,22H,3-4,10H2,1-2H3,(H,23,24)
InChIKeyBMMQUHPFGKJQGJ-UHFFFAOYSA-N
MW373.36 g/mol
LogP3.73
Rot. Bonds8

About 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-nitrobenzoic acid

4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-nitrobenzoic acid (PubChem CID 14523484) has the molecular formula C19H19NO7 and a molecular weight of 373.36 g/mol. Its IUPAC name is 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-nitrobenzoic acid
PubChem CID14523484
Molecular FormulaC19H19NO7
Molecular Weight373.36 g/mol
Exact Mass373.12
IUPAC Name4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-nitrobenzoic acid
SMILESCCCc1c(OCc2ccc(C(=O)O)cc2[N+](=O)[O-])ccc(C(C)=O)c1O
InChIInChI=1S/C19H19NO7/c1-3-4-15-17(8-7-14(11(2)21)18(15)22)27-10-13-6-5-12(19(23)24)9-16(13)20(25)26/h5-9,22H,3-4,10H2,1-2H3,(H,23,24)
InChIKeyBMMQUHPFGKJQGJ-UHFFFAOYSA-N
XLogP3.73
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-nitrobenzoic acid?
The IUPAC name of 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-nitrobenzoic acid (CID 14523484) is 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-nitrobenzoic acid?
The canonical SMILES for 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-nitrobenzoic acid is CCCc1c(OCc2ccc(C(=O)O)cc2[N+](=O)[O-])ccc(C(C)=O)c1O.
What is the InChIKey of 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-nitrobenzoic acid?
The InChIKey is BMMQUHPFGKJQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO7/c1-3-4-15-17(8-7-14(11(2)21)18(15)22)27-10-13-6-5-12(19(23)24)9-16(13)20(25)26/h5-9,22H,3-4,10H2,1-2H3,(H,23,24).
What are the key properties of 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-nitrobenzoic acid?
4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-nitrobenzoic acid has a molecular weight of 373.36 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-nitrobenzoic acid is sourced from PubChem (CID 14523484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).