3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate

C29H33NO4 — CID 17133251

IUPAC3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate
SMILESO=C(CCCC(=O)OCCCc1ccccc1)Nc1cccc(OCCCc2ccccc2)c1
InChIInChI=1S/C29H33NO4/c31-28(19-8-20-29(32)34-22-10-16-25-13-5-2-6-14-25)30-26-17-7-18-27(23-26)33-21-9-15-24-11-3-1-4-12-24/h1-7,11-14,17-18,23H,8-10,15-16,19-22H2,(H,30,31)
InChIKeyOMWDJIOZOHCGIF-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.98
Rot. Bonds14

About 3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate

3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate (PubChem CID 17133251) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate
PubChem CID17133251
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate
SMILESO=C(CCCC(=O)OCCCc1ccccc1)Nc1cccc(OCCCc2ccccc2)c1
InChIInChI=1S/C29H33NO4/c31-28(19-8-20-29(32)34-22-10-16-25-13-5-2-6-14-25)30-26-17-7-18-27(23-26)33-21-9-15-24-11-3-1-4-12-24/h1-7,11-14,17-18,23H,8-10,15-16,19-22H2,(H,30,31)
InChIKeyOMWDJIOZOHCGIF-UHFFFAOYSA-N
XLogP5.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate
CID 17133245
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate
CID 17222891
2-phenylethyl 4-oxo-4-[3-(2-phenoxyethoxy)anilino]butanoate
CID 17123549
4-chloro-N-[3-(2-phenylethoxy)phenyl]butanamide
CID 17161027
3-phenylpropyl 5-(3,5-dimethylanilino)-5-oxopentanoate
CID 4923730
2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17133389
3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate
CID 4951564
3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate
CID 54781205
3-phenylpropyl 5-[4-(2-ethoxyethoxy)anilino]-5-oxopentanoate
CID 17130608
N-(3-methoxyphenyl)-4-phenylbutanamide
CID 683926
3-(4-aminophenyl)-N-[3-(2-phenylethoxy)phenyl]propanamide
CID 54795311
4-phenyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide
CID 55880866

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate?
The IUPAC name of 3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate (CID 17133251) is 3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate.
What is the SMILES notation for 3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate?
The canonical SMILES for 3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate is O=C(CCCC(=O)OCCCc1ccccc1)Nc1cccc(OCCCc2ccccc2)c1.
What is the InChIKey of 3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate?
The InChIKey is OMWDJIOZOHCGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c31-28(19-8-20-29(32)34-22-10-16-25-13-5-2-6-14-25)30-26-17-7-18-27(23-26)33-21-9-15-24-11-3-1-4-12-24/h1-7,11-14,17-18,23H,8-10,15-16,19-22H2,(H,30,31).
What are the key properties of 3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate?
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate has a molecular weight of 459.59 g/mol, XLogP of 5.98, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate is sourced from PubChem (CID 17133251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).