2-[3-[3-[3,3-diphenylpropyl-(4-methoxybenzoyl)amino]propyl]phenoxy]acetic acid

C34H35NO5 — CID 56951184

IUPAC2-[3-[3-[3,3-diphenylpropyl-(4-methoxybenzoyl)amino]propyl]phenoxy]acetic acid
SMILESCOc1ccc(C(=O)N(CCCc2cccc(OCC(=O)O)c2)CCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H35NO5/c1-39-30-19-17-29(18-20-30)34(38)35(22-9-11-26-10-8-16-31(24-26)40-25-33(36)37)23-21-32(27-12-4-2-5-13-27)28-14-6-3-7-15-28/h2-8,10,12-20,24,32H,9,11,21-23,25H2,1H3,(H,36,37)
InChIKeyLNXLQFQNRWWWLC-UHFFFAOYSA-N
MW537.66 g/mol
LogP6.46
Rot. Bonds14

About 2-[3-[3-[3,3-diphenylpropyl-(4-methoxybenzoyl)amino]propyl]phenoxy]acetic acid

2-[3-[3-[3,3-diphenylpropyl-(4-methoxybenzoyl)amino]propyl]phenoxy]acetic acid (PubChem CID 56951184) has the molecular formula C34H35NO5 and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-[3-[3-[3,3-diphenylpropyl-(4-methoxybenzoyl)amino]propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[3,3-diphenylpropyl-(4-methoxybenzoyl)amino]propyl]phenoxy]acetic acid
PubChem CID56951184
Molecular FormulaC34H35NO5
Molecular Weight537.66 g/mol
Exact Mass537.25
IUPAC Name2-[3-[3-[3,3-diphenylpropyl-(4-methoxybenzoyl)amino]propyl]phenoxy]acetic acid
SMILESCOc1ccc(C(=O)N(CCCc2cccc(OCC(=O)O)c2)CCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H35NO5/c1-39-30-19-17-29(18-20-30)34(38)35(22-9-11-26-10-8-16-31(24-26)40-25-33(36)37)23-21-32(27-12-4-2-5-13-27)28-14-6-3-7-15-28/h2-8,10,12-20,24,32H,9,11,21-23,25H2,1H3,(H,36,37)
InChIKeyLNXLQFQNRWWWLC-UHFFFAOYSA-N
XLogP6.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3,3-diphenylpropyl-(4-methoxybenzoyl)amino]propyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[3-[3,3-diphenylpropyl-(4-methoxybenzoyl)amino]propyl]phenoxy]acetic acid (CID 56951184) is 2-[3-[3-[3,3-diphenylpropyl-(4-methoxybenzoyl)amino]propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[3-[3,3-diphenylpropyl-(4-methoxybenzoyl)amino]propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[3-[3,3-diphenylpropyl-(4-methoxybenzoyl)amino]propyl]phenoxy]acetic acid is COc1ccc(C(=O)N(CCCc2cccc(OCC(=O)O)c2)CCC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[3-[3-[3,3-diphenylpropyl-(4-methoxybenzoyl)amino]propyl]phenoxy]acetic acid?
The InChIKey is LNXLQFQNRWWWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO5/c1-39-30-19-17-29(18-20-30)34(38)35(22-9-11-26-10-8-16-31(24-26)40-25-33(36)37)23-21-32(27-12-4-2-5-13-27)28-14-6-3-7-15-28/h2-8,10,12-20,24,32H,9,11,21-23,25H2,1H3,(H,36,37).
What are the key properties of 2-[3-[3-[3,3-diphenylpropyl-(4-methoxybenzoyl)amino]propyl]phenoxy]acetic acid?
2-[3-[3-[3,3-diphenylpropyl-(4-methoxybenzoyl)amino]propyl]phenoxy]acetic acid has a molecular weight of 537.66 g/mol, XLogP of 6.46, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3,3-diphenylpropyl-(4-methoxybenzoyl)amino]propyl]phenoxy]acetic acid is sourced from PubChem (CID 56951184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).