4-[3-[2-(3-methoxypropoxy)anilino]-3-oxopropyl]benzoic acid

C20H23NO5 — CID 119182274

IUPAC4-[3-[2-(3-methoxypropoxy)anilino]-3-oxopropyl]benzoic acid
SMILESCOCCCOc1ccccc1NC(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H23NO5/c1-25-13-4-14-26-18-6-3-2-5-17(18)21-19(22)12-9-15-7-10-16(11-8-15)20(23)24/h2-3,5-8,10-11H,4,9,12-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyXHUZKLTYZRLYHW-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.37
Rot. Bonds10

About 4-[3-[2-(3-methoxypropoxy)anilino]-3-oxopropyl]benzoic acid

4-[3-[2-(3-methoxypropoxy)anilino]-3-oxopropyl]benzoic acid (PubChem CID 119182274) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[3-[2-(3-methoxypropoxy)anilino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-(3-methoxypropoxy)anilino]-3-oxopropyl]benzoic acid
PubChem CID119182274
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name4-[3-[2-(3-methoxypropoxy)anilino]-3-oxopropyl]benzoic acid
SMILESCOCCCOc1ccccc1NC(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H23NO5/c1-25-13-4-14-26-18-6-3-2-5-17(18)21-19(22)12-9-15-7-10-16(11-8-15)20(23)24/h2-3,5-8,10-11H,4,9,12-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyXHUZKLTYZRLYHW-UHFFFAOYSA-N
XLogP3.37
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 86830197
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CID 19221044
N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 849126
N,N'-bis[2-(3-phenylpropoxy)phenyl]decanediamide
CID 17131518
2-(3-methoxypropylamino)-N-[2-(3-phenylpropoxy)phenyl]acetamide
CID 54829343
N-(2-ethoxyphenyl)-4-(3-phenylpropanoylamino)benzamide
CID 1237348
N-[4-[[2-oxo-2-[2-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54839684
3-(4-aminophenyl)-N-(2-methoxyphenyl)propanamide
CID 28713140
4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid
CID 119181144
2-(methylamino)-N-[2-(3-phenylpropoxy)phenyl]acetamide
CID 54820711
N,N'-bis(2-butoxyphenyl)hexanediamide
CID 17087317
4-[2-[2-[(4-methoxybenzoyl)amino]phenoxy]ethoxy]benzoic acid
CID 68690130

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(3-methoxypropoxy)anilino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[2-(3-methoxypropoxy)anilino]-3-oxopropyl]benzoic acid (CID 119182274) is 4-[3-[2-(3-methoxypropoxy)anilino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-(3-methoxypropoxy)anilino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[2-(3-methoxypropoxy)anilino]-3-oxopropyl]benzoic acid is COCCCOc1ccccc1NC(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[2-(3-methoxypropoxy)anilino]-3-oxopropyl]benzoic acid?
The InChIKey is XHUZKLTYZRLYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-25-13-4-14-26-18-6-3-2-5-17(18)21-19(22)12-9-15-7-10-16(11-8-15)20(23)24/h2-3,5-8,10-11H,4,9,12-14H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[3-[2-(3-methoxypropoxy)anilino]-3-oxopropyl]benzoic acid?
4-[3-[2-(3-methoxypropoxy)anilino]-3-oxopropyl]benzoic acid has a molecular weight of 357.41 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(3-methoxypropoxy)anilino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119182274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).