methyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate

C30H35NO5 — CID 67485483

IUPACmethyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(CCCCCCOc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H35NO5/c1-34-29(32)20-21-31-30(33)26-14-12-24(13-15-26)9-5-2-3-8-22-35-27-16-18-28(19-17-27)36-23-25-10-6-4-7-11-25/h4,6-7,10-19H,2-3,5,8-9,20-23H2,1H3,(H,31,33)
InChIKeyKPSYOEYMBTWLPM-UHFFFAOYSA-N
MW489.61 g/mol
LogP5.74
Rot. Bonds15

About methyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate

methyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate (PubChem CID 67485483) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is methyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate
PubChem CID67485483
Molecular FormulaC30H35NO5
Molecular Weight489.61 g/mol
Exact Mass489.25
IUPAC Namemethyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(CCCCCCOc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H35NO5/c1-34-29(32)20-21-31-30(33)26-14-12-24(13-15-26)9-5-2-3-8-22-35-27-16-18-28(19-17-27)36-23-25-10-6-4-7-11-25/h4,6-7,10-19H,2-3,5,8-9,20-23H2,1H3,(H,31,33)
InChIKeyKPSYOEYMBTWLPM-UHFFFAOYSA-N
XLogP5.74
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid
CID 67485301
methyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate
CID 67485632
methyl 3-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]amino]propanoate
CID 40655214
3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 67486020
4-(acetamidomethyl)-N-[4-(4-phenylmethoxyphenoxy)butyl]benzamide
CID 24672965
3,5-dihydroxy-N-[2-[4-(5-phenylpentoxy)phenyl]ethyl]benzamide
CID 66689343
4-(2-methoxyethoxy)-N-(2-phenylethyl)benzamide
CID 15943281
3-[[4-[7-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 67485973
1-(8-methoxyoctyl)-4-phenylmethoxybenzene
CID 15052396
4-phenylmethoxy-N-propylbenzamide
CID 4958389
3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 67485040
benzyl-dimethyl-[4-[[4-(5-phenylpentoxy)benzoyl]amino]butyl]azanium
CID 139793402

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate (CID 67485483) is methyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(CCCCCCOc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of methyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate?
The InChIKey is KPSYOEYMBTWLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO5/c1-34-29(32)20-21-31-30(33)26-14-12-24(13-15-26)9-5-2-3-8-22-35-27-16-18-28(19-17-27)36-23-25-10-6-4-7-11-25/h4,6-7,10-19H,2-3,5,8-9,20-23H2,1H3,(H,31,33).
What are the key properties of methyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate?
methyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate has a molecular weight of 489.61 g/mol, XLogP of 5.74, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate is sourced from PubChem (CID 67485483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).