[3-[3-[3,3-diphenylpropyl-(4-phenylmethoxybenzoyl)amino]propyl]phenyl] acetate

C40H39NO4 — CID 68982636

IUPAC[3-[3-[3,3-diphenylpropyl-(4-phenylmethoxybenzoyl)amino]propyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(CCCN(CCC(c2ccccc2)c2ccccc2)C(=O)c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C40H39NO4/c1-31(42)45-38-21-11-15-32(29-38)16-12-27-41(28-26-39(34-17-7-3-8-18-34)35-19-9-4-10-20-35)40(43)36-22-24-37(25-23-36)44-30-33-13-5-2-6-14-33/h2-11,13-15,17-25,29,39H,12,16,26-28,30H2,1H3
InChIKeySTLHKEDFXYETSG-UHFFFAOYSA-N
MW597.76 g/mol
LogP8.49
Rot. Bonds14

About [3-[3-[3,3-diphenylpropyl-(4-phenylmethoxybenzoyl)amino]propyl]phenyl] acetate

[3-[3-[3,3-diphenylpropyl-(4-phenylmethoxybenzoyl)amino]propyl]phenyl] acetate (PubChem CID 68982636) has the molecular formula C40H39NO4 and a molecular weight of 597.76 g/mol. Its IUPAC name is [3-[3-[3,3-diphenylpropyl-(4-phenylmethoxybenzoyl)amino]propyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[3-[3,3-diphenylpropyl-(4-phenylmethoxybenzoyl)amino]propyl]phenyl] acetate
PubChem CID68982636
Molecular FormulaC40H39NO4
Molecular Weight597.76 g/mol
Exact Mass597.29
IUPAC Name[3-[3-[3,3-diphenylpropyl-(4-phenylmethoxybenzoyl)amino]propyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(CCCN(CCC(c2ccccc2)c2ccccc2)C(=O)c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C40H39NO4/c1-31(42)45-38-21-11-15-32(29-38)16-12-27-41(28-26-39(34-17-7-3-8-18-34)35-19-9-4-10-20-35)40(43)36-22-24-37(25-23-36)44-30-33-13-5-2-6-14-33/h2-11,13-15,17-25,29,39H,12,16,26-28,30H2,1H3
InChIKeySTLHKEDFXYETSG-UHFFFAOYSA-N
XLogP8.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-[3,3-diphenylpropyl-(3-sulfamoylbenzoyl)amino]propyl]phenyl] acetate
CID 91384180
ethyl 2-[3-[3-[3,3-diphenylpropyl(thiophene-3-carbonyl)amino]propyl]phenoxy]acetate
CID 91111483
N,N-diethyl-4-phenylmethoxybenzamide
CID 4958372
[3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl] acetate
CID 2995401
ethyl 3-[[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate
CID 66912851
N-ethyl-N-(2-methylprop-2-enyl)-4-phenylmethoxybenzamide
CID 55370161
2-(4-phenylmethoxy-N-[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]anilino)acetic acid
CID 66912772
[3-(3-iodopropyl)phenyl] acetate
CID 68985317
N-benzyl-N-[3-phenyl-3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 4610480
benzyl 3-acetyloxybenzoate
CID 11334719
3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
CID 66913001
N-(1-phenylethyl)-N-[(4-phenylmethoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42657111

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3,3-diphenylpropyl-(4-phenylmethoxybenzoyl)amino]propyl]phenyl] acetate?
The IUPAC name of [3-[3-[3,3-diphenylpropyl-(4-phenylmethoxybenzoyl)amino]propyl]phenyl] acetate (CID 68982636) is [3-[3-[3,3-diphenylpropyl-(4-phenylmethoxybenzoyl)amino]propyl]phenyl] acetate.
What is the SMILES notation for [3-[3-[3,3-diphenylpropyl-(4-phenylmethoxybenzoyl)amino]propyl]phenyl] acetate?
The canonical SMILES for [3-[3-[3,3-diphenylpropyl-(4-phenylmethoxybenzoyl)amino]propyl]phenyl] acetate is CC(=O)Oc1cccc(CCCN(CCC(c2ccccc2)c2ccccc2)C(=O)c2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of [3-[3-[3,3-diphenylpropyl-(4-phenylmethoxybenzoyl)amino]propyl]phenyl] acetate?
The InChIKey is STLHKEDFXYETSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39NO4/c1-31(42)45-38-21-11-15-32(29-38)16-12-27-41(28-26-39(34-17-7-3-8-18-34)35-19-9-4-10-20-35)40(43)36-22-24-37(25-23-36)44-30-33-13-5-2-6-14-33/h2-11,13-15,17-25,29,39H,12,16,26-28,30H2,1H3.
What are the key properties of [3-[3-[3,3-diphenylpropyl-(4-phenylmethoxybenzoyl)amino]propyl]phenyl] acetate?
[3-[3-[3,3-diphenylpropyl-(4-phenylmethoxybenzoyl)amino]propyl]phenyl] acetate has a molecular weight of 597.76 g/mol, XLogP of 8.49, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3,3-diphenylpropyl-(4-phenylmethoxybenzoyl)amino]propyl]phenyl] acetate is sourced from PubChem (CID 68982636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).