4-[1-[4-(2-phenylpropan-2-yl)phenoxy]heptyl]-N-propylbenzamide

C32H41NO2 — CID 67153608

IUPAC4-[1-[4-(2-phenylpropan-2-yl)phenoxy]heptyl]-N-propylbenzamide
SMILESCCCCCCC(Oc1ccc(C(C)(C)c2ccccc2)cc1)c1ccc(C(=O)NCCC)cc1
InChIInChI=1S/C32H41NO2/c1-5-7-8-12-15-30(25-16-18-26(19-17-25)31(34)33-24-6-2)35-29-22-20-28(21-23-29)32(3,4)27-13-10-9-11-14-27/h9-11,13-14,16-23,30H,5-8,12,15,24H2,1-4H3,(H,33,34)
InChIKeyIAWKJEWXTNNFTQ-UHFFFAOYSA-N
MW471.69 g/mol
LogP8.24
Rot. Bonds13

About 4-[1-[4-(2-phenylpropan-2-yl)phenoxy]heptyl]-N-propylbenzamide

4-[1-[4-(2-phenylpropan-2-yl)phenoxy]heptyl]-N-propylbenzamide (PubChem CID 67153608) has the molecular formula C32H41NO2 and a molecular weight of 471.69 g/mol. Its IUPAC name is 4-[1-[4-(2-phenylpropan-2-yl)phenoxy]heptyl]-N-propylbenzamide.

Molecular Properties

Compound Name4-[1-[4-(2-phenylpropan-2-yl)phenoxy]heptyl]-N-propylbenzamide
PubChem CID67153608
Molecular FormulaC32H41NO2
Molecular Weight471.69 g/mol
Exact Mass471.31
IUPAC Name4-[1-[4-(2-phenylpropan-2-yl)phenoxy]heptyl]-N-propylbenzamide
SMILESCCCCCCC(Oc1ccc(C(C)(C)c2ccccc2)cc1)c1ccc(C(=O)NCCC)cc1
InChIInChI=1S/C32H41NO2/c1-5-7-8-12-15-30(25-16-18-26(19-17-25)31(34)33-24-6-2)35-29-22-20-28(21-23-29)32(3,4)27-13-10-9-11-14-27/h9-11,13-14,16-23,30H,5-8,12,15,24H2,1-4H3,(H,33,34)
InChIKeyIAWKJEWXTNNFTQ-UHFFFAOYSA-N
XLogP8.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid
CID 11501554
3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 143156979
3-[[4-[1-(4-hydroxyphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 59518137
3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 59518046
3-[[4-[1-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 59518085
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzoyl]amino]propanoate
CID 67153601
3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid
CID 59518056
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate
CID 67153457
3-[[4-[1-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]heptyl]benzoyl]amino]propanoic acid
CID 11677925
methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate
CID 67341106
N-heptyl-4-propan-2-yloxybenzamide
CID 4951873
3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid
CID 11698600

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2-phenylpropan-2-yl)phenoxy]heptyl]-N-propylbenzamide?
The IUPAC name of 4-[1-[4-(2-phenylpropan-2-yl)phenoxy]heptyl]-N-propylbenzamide (CID 67153608) is 4-[1-[4-(2-phenylpropan-2-yl)phenoxy]heptyl]-N-propylbenzamide.
What is the SMILES notation for 4-[1-[4-(2-phenylpropan-2-yl)phenoxy]heptyl]-N-propylbenzamide?
The canonical SMILES for 4-[1-[4-(2-phenylpropan-2-yl)phenoxy]heptyl]-N-propylbenzamide is CCCCCCC(Oc1ccc(C(C)(C)c2ccccc2)cc1)c1ccc(C(=O)NCCC)cc1.
What is the InChIKey of 4-[1-[4-(2-phenylpropan-2-yl)phenoxy]heptyl]-N-propylbenzamide?
The InChIKey is IAWKJEWXTNNFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO2/c1-5-7-8-12-15-30(25-16-18-26(19-17-25)31(34)33-24-6-2)35-29-22-20-28(21-23-29)32(3,4)27-13-10-9-11-14-27/h9-11,13-14,16-23,30H,5-8,12,15,24H2,1-4H3,(H,33,34).
What are the key properties of 4-[1-[4-(2-phenylpropan-2-yl)phenoxy]heptyl]-N-propylbenzamide?
4-[1-[4-(2-phenylpropan-2-yl)phenoxy]heptyl]-N-propylbenzamide has a molecular weight of 471.69 g/mol, XLogP of 8.24, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(2-phenylpropan-2-yl)phenoxy]heptyl]-N-propylbenzamide is sourced from PubChem (CID 67153608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).