2-[4-[2-(4-formylphenoxy)butanoylamino]phenyl]acetic acid

C19H19NO5 — CID 82032514

IUPAC2-[4-[2-(4-formylphenoxy)butanoylamino]phenyl]acetic acid
SMILESCCC(Oc1ccc(C=O)cc1)C(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C19H19NO5/c1-2-17(25-16-9-5-14(12-21)6-10-16)19(24)20-15-7-3-13(4-8-15)11-18(22)23/h3-10,12,17H,2,11H2,1H3,(H,20,24)(H,22,23)
InChIKeyXNAJTVIDMVEZIO-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.92
Rot. Bonds8

About 2-[4-[2-(4-formylphenoxy)butanoylamino]phenyl]acetic acid

2-[4-[2-(4-formylphenoxy)butanoylamino]phenyl]acetic acid (PubChem CID 82032514) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-[4-[2-(4-formylphenoxy)butanoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-formylphenoxy)butanoylamino]phenyl]acetic acid
PubChem CID82032514
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name2-[4-[2-(4-formylphenoxy)butanoylamino]phenyl]acetic acid
SMILESCCC(Oc1ccc(C=O)cc1)C(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C19H19NO5/c1-2-17(25-16-9-5-14(12-21)6-10-16)19(24)20-15-7-3-13(4-8-15)11-18(22)23/h3-10,12,17H,2,11H2,1H3,(H,20,24)(H,22,23)
InChIKeyXNAJTVIDMVEZIO-UHFFFAOYSA-N
XLogP2.92
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylphenyl)-2-(4-formylphenoxy)propanamide
CID 23409645
N-(4-ethylphenyl)-2-(4-methylphenoxy)butanamide
CID 53286287
(2S)-2-phenoxy-N-[4-(2-phenoxyethoxy)phenyl]butanamide
CID 9296848
2-phenoxy-N-(4-phenylmethoxyphenyl)butanamide
CID 2944488
2-(4-ethylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide
CID 132659062
2-(4-chlorophenoxy)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide
CID 133211166
(2R)-N-(4-iodophenyl)-2-phenoxybutanamide
CID 1369955
(2S)-2-(3,4-dimethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 99131438
2-phenoxy-N-[4-(2-phenylethoxy)phenyl]butanamide
CID 17066992
(2R)-N-(4-ethoxyphenyl)-2-(4-methoxyphenoxy)butanamide
CID 42082583
(2R)-2-(4-methoxyphenoxy)-N-(4-propan-2-ylphenyl)butanamide
CID 42082581
N-(4-ethylphenyl)-2-naphthalen-2-yloxybutanamide
CID 43904923

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-formylphenoxy)butanoylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-(4-formylphenoxy)butanoylamino]phenyl]acetic acid (CID 82032514) is 2-[4-[2-(4-formylphenoxy)butanoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(4-formylphenoxy)butanoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(4-formylphenoxy)butanoylamino]phenyl]acetic acid is CCC(Oc1ccc(C=O)cc1)C(=O)Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-(4-formylphenoxy)butanoylamino]phenyl]acetic acid?
The InChIKey is XNAJTVIDMVEZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-2-17(25-16-9-5-14(12-21)6-10-16)19(24)20-15-7-3-13(4-8-15)11-18(22)23/h3-10,12,17H,2,11H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 2-[4-[2-(4-formylphenoxy)butanoylamino]phenyl]acetic acid?
2-[4-[2-(4-formylphenoxy)butanoylamino]phenyl]acetic acid has a molecular weight of 341.36 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-formylphenoxy)butanoylamino]phenyl]acetic acid is sourced from PubChem (CID 82032514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).