2-[3-[5-(diphenylcarbamoyloxy)pentyl]phenyl]acetic acid

C26H27NO4 — CID 18329434

IUPAC2-[3-[5-(diphenylcarbamoyloxy)pentyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(CCCCCOC(=O)N(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H27NO4/c28-25(29)20-22-13-10-12-21(19-22)11-4-3-9-18-31-26(30)27(23-14-5-1-6-15-23)24-16-7-2-8-17-24/h1-2,5-8,10,12-17,19H,3-4,9,11,18,20H2,(H,28,29)
InChIKeyICTGMYXESJYLOV-UHFFFAOYSA-N
MW417.51 g/mol
LogP6.00
Rot. Bonds10

About 2-[3-[5-(diphenylcarbamoyloxy)pentyl]phenyl]acetic acid

2-[3-[5-(diphenylcarbamoyloxy)pentyl]phenyl]acetic acid (PubChem CID 18329434) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[3-[5-(diphenylcarbamoyloxy)pentyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-(diphenylcarbamoyloxy)pentyl]phenyl]acetic acid
PubChem CID18329434
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name2-[3-[5-(diphenylcarbamoyloxy)pentyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(CCCCCOC(=O)N(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H27NO4/c28-25(29)20-22-13-10-12-21(19-22)11-4-3-9-18-31-26(30)27(23-14-5-1-6-15-23)24-16-7-2-8-17-24/h1-2,5-8,10,12-17,19H,3-4,9,11,18,20H2,(H,28,29)
InChIKeyICTGMYXESJYLOV-UHFFFAOYSA-N
XLogP6.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[5-(diphenylcarbamoyloxy)pentyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[5-(diphenylcarbamoyloxy)pentyl]phenyl]acetic acid (CID 18329434) is 2-[3-[5-(diphenylcarbamoyloxy)pentyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-(diphenylcarbamoyloxy)pentyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[5-(diphenylcarbamoyloxy)pentyl]phenyl]acetic acid is O=C(O)Cc1cccc(CCCCCOC(=O)N(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[3-[5-(diphenylcarbamoyloxy)pentyl]phenyl]acetic acid?
The InChIKey is ICTGMYXESJYLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c28-25(29)20-22-13-10-12-21(19-22)11-4-3-9-18-31-26(30)27(23-14-5-1-6-15-23)24-16-7-2-8-17-24/h1-2,5-8,10,12-17,19H,3-4,9,11,18,20H2,(H,28,29).
What are the key properties of 2-[3-[5-(diphenylcarbamoyloxy)pentyl]phenyl]acetic acid?
2-[3-[5-(diphenylcarbamoyloxy)pentyl]phenyl]acetic acid has a molecular weight of 417.51 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(diphenylcarbamoyloxy)pentyl]phenyl]acetic acid is sourced from PubChem (CID 18329434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).