2-acetyloxy-5-(3-phenoxypropylamino)benzoic acid

C18H19NO5 — CID 69401994

IUPAC2-acetyloxy-5-(3-phenoxypropylamino)benzoic acid
SMILESCC(=O)Oc1ccc(NCCCOc2ccccc2)cc1C(=O)O
InChIInChI=1S/C18H19NO5/c1-13(20)24-17-9-8-14(12-16(17)18(21)22)19-10-5-11-23-15-6-3-2-4-7-15/h2-4,6-9,12,19H,5,10-11H2,1H3,(H,21,22)
InChIKeyCYJVTMUVHFZOTH-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.19
Rot. Bonds8

About 2-acetyloxy-5-(3-phenoxypropylamino)benzoic acid

2-acetyloxy-5-(3-phenoxypropylamino)benzoic acid (PubChem CID 69401994) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-acetyloxy-5-(3-phenoxypropylamino)benzoic acid.

Molecular Properties

Compound Name2-acetyloxy-5-(3-phenoxypropylamino)benzoic acid
PubChem CID69401994
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name2-acetyloxy-5-(3-phenoxypropylamino)benzoic acid
SMILESCC(=O)Oc1ccc(NCCCOc2ccccc2)cc1C(=O)O
InChIInChI=1S/C18H19NO5/c1-13(20)24-17-9-8-14(12-16(17)18(21)22)19-10-5-11-23-15-6-3-2-4-7-15/h2-4,6-9,12,19H,5,10-11H2,1H3,(H,21,22)
InChIKeyCYJVTMUVHFZOTH-UHFFFAOYSA-N
XLogP3.19
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-acetyloxy-5-[2-(4-bromophenoxy)ethylamino]benzoic acid;methoxymethane
CID 69402341
methyl 2-acetyloxy-5-[2-(4-phenylphenoxy)ethylamino]benzoate
CID 142685265
2-methyl-4-(3-phenoxypropylamino)benzoic acid
CID 81273769
2-amino-4-(3-phenoxypropylamino)benzoic acid
CID 104500559
N-[4-(3-phenoxypropylamino)phenyl]acetamide
CID 60678376
3-(3-phenoxypropylamino)benzoic acid
CID 82096044
3-chloro-4-methyl-N-(3-phenoxypropyl)aniline
CID 63489969
methyl 3-(3-phenoxypropylamino)benzoate
CID 82096562
2-acetyloxy-5-phenylmethoxybenzoic acid
CID 71396804
5-bromo-2-(4-phenoxybutylamino)benzoic acid
CID 18803004
2-acetyloxy-5-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
CID 141230693
4-(3-phenoxypropylamino)benzamide
CID 60678988

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-5-(3-phenoxypropylamino)benzoic acid?
The IUPAC name of 2-acetyloxy-5-(3-phenoxypropylamino)benzoic acid (CID 69401994) is 2-acetyloxy-5-(3-phenoxypropylamino)benzoic acid.
What is the SMILES notation for 2-acetyloxy-5-(3-phenoxypropylamino)benzoic acid?
The canonical SMILES for 2-acetyloxy-5-(3-phenoxypropylamino)benzoic acid is CC(=O)Oc1ccc(NCCCOc2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-acetyloxy-5-(3-phenoxypropylamino)benzoic acid?
The InChIKey is CYJVTMUVHFZOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-13(20)24-17-9-8-14(12-16(17)18(21)22)19-10-5-11-23-15-6-3-2-4-7-15/h2-4,6-9,12,19H,5,10-11H2,1H3,(H,21,22).
What are the key properties of 2-acetyloxy-5-(3-phenoxypropylamino)benzoic acid?
2-acetyloxy-5-(3-phenoxypropylamino)benzoic acid has a molecular weight of 329.35 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-5-(3-phenoxypropylamino)benzoic acid is sourced from PubChem (CID 69401994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).