2-[3-[3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]propoxy]phenyl]acetic acid

C33H35NO4 — CID 10301104

IUPAC2-[3-[3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]propoxy]phenyl]acetic acid
SMILESCOc1ccc(CN(CCCOc2cccc(CC(=O)O)c2)CC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H35NO4/c1-37-30-18-16-26(17-19-30)24-34(20-9-21-38-31-15-8-10-27(22-31)23-33(35)36)25-32(28-11-4-2-5-12-28)29-13-6-3-7-14-29/h2-8,10-19,22,32H,9,20-21,23-25H2,1H3,(H,35,36)
InChIKeyHSYNLNWVLYRQES-UHFFFAOYSA-N
MW509.65 g/mol
LogP6.43
Rot. Bonds14

About 2-[3-[3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]propoxy]phenyl]acetic acid

2-[3-[3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]propoxy]phenyl]acetic acid (PubChem CID 10301104) has the molecular formula C33H35NO4 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-[3-[3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]propoxy]phenyl]acetic acid
PubChem CID10301104
Molecular FormulaC33H35NO4
Molecular Weight509.65 g/mol
Exact Mass509.26
IUPAC Name2-[3-[3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]propoxy]phenyl]acetic acid
SMILESCOc1ccc(CN(CCCOc2cccc(CC(=O)O)c2)CC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H35NO4/c1-37-30-18-16-26(17-19-30)24-34(20-9-21-38-31-15-8-10-27(22-31)23-33(35)36)25-32(28-11-4-2-5-12-28)29-13-6-3-7-14-29/h2-8,10-19,22,32H,9,20-21,23-25H2,1H3,(H,35,36)
InChIKeyHSYNLNWVLYRQES-UHFFFAOYSA-N
XLogP6.43
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 56.43
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]propoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]propoxy]phenyl]acetic acid (CID 10301104) is 2-[3-[3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]propoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]propoxy]phenyl]acetic acid is COc1ccc(CN(CCCOc2cccc(CC(=O)O)c2)CC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[3-[3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]propoxy]phenyl]acetic acid?
The InChIKey is HSYNLNWVLYRQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO4/c1-37-30-18-16-26(17-19-30)24-34(20-9-21-38-31-15-8-10-27(22-31)23-33(35)36)25-32(28-11-4-2-5-12-28)29-13-6-3-7-14-29/h2-8,10-19,22,32H,9,20-21,23-25H2,1H3,(H,35,36).
What are the key properties of 2-[3-[3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]propoxy]phenyl]acetic acid?
2-[3-[3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]propoxy]phenyl]acetic acid has a molecular weight of 509.65 g/mol, XLogP of 6.43, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]propoxy]phenyl]acetic acid is sourced from PubChem (CID 10301104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).