2-[3-[3-(diphenylcarbamoyloxy)propyl]-2-methylphenyl]acetic acid

C25H25NO4 — CID 18329415

IUPAC2-[3-[3-(diphenylcarbamoyloxy)propyl]-2-methylphenyl]acetic acid
SMILESCc1c(CCCOC(=O)N(c2ccccc2)c2ccccc2)cccc1CC(=O)O
InChIInChI=1S/C25H25NO4/c1-19-20(10-8-11-21(19)18-24(27)28)12-9-17-30-25(29)26(22-13-4-2-5-14-22)23-15-6-3-7-16-23/h2-8,10-11,13-16H,9,12,17-18H2,1H3,(H,27,28)
InChIKeyLSGIRIDHTZZPTD-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.53
Rot. Bonds8

About 2-[3-[3-(diphenylcarbamoyloxy)propyl]-2-methylphenyl]acetic acid

2-[3-[3-(diphenylcarbamoyloxy)propyl]-2-methylphenyl]acetic acid (PubChem CID 18329415) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[3-[3-(diphenylcarbamoyloxy)propyl]-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(diphenylcarbamoyloxy)propyl]-2-methylphenyl]acetic acid
PubChem CID18329415
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name2-[3-[3-(diphenylcarbamoyloxy)propyl]-2-methylphenyl]acetic acid
SMILESCc1c(CCCOC(=O)N(c2ccccc2)c2ccccc2)cccc1CC(=O)O
InChIInChI=1S/C25H25NO4/c1-19-20(10-8-11-21(19)18-24(27)28)12-9-17-30-25(29)26(22-13-4-2-5-14-22)23-15-6-3-7-16-23/h2-8,10-11,13-16H,9,12,17-18H2,1H3,(H,27,28)
InChIKeyLSGIRIDHTZZPTD-UHFFFAOYSA-N
XLogP5.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.53
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-[3-(diphenylcarbamoyloxy)propyl]-2-methylphenyl]acetic acid?
The IUPAC name of 2-[3-[3-(diphenylcarbamoyloxy)propyl]-2-methylphenyl]acetic acid (CID 18329415) is 2-[3-[3-(diphenylcarbamoyloxy)propyl]-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-(diphenylcarbamoyloxy)propyl]-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-[3-(diphenylcarbamoyloxy)propyl]-2-methylphenyl]acetic acid is Cc1c(CCCOC(=O)N(c2ccccc2)c2ccccc2)cccc1CC(=O)O.
What is the InChIKey of 2-[3-[3-(diphenylcarbamoyloxy)propyl]-2-methylphenyl]acetic acid?
The InChIKey is LSGIRIDHTZZPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-19-20(10-8-11-21(19)18-24(27)28)12-9-17-30-25(29)26(22-13-4-2-5-14-22)23-15-6-3-7-16-23/h2-8,10-11,13-16H,9,12,17-18H2,1H3,(H,27,28).
What are the key properties of 2-[3-[3-(diphenylcarbamoyloxy)propyl]-2-methylphenyl]acetic acid?
2-[3-[3-(diphenylcarbamoyloxy)propyl]-2-methylphenyl]acetic acid has a molecular weight of 403.48 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(diphenylcarbamoyloxy)propyl]-2-methylphenyl]acetic acid is sourced from PubChem (CID 18329415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).