2-[3-[3-(diphenylcarbamoyloxy)butyl]phenyl]acetic acid

C25H25NO4 — CID 18329452

IUPAC2-[3-[3-(diphenylcarbamoyloxy)butyl]phenyl]acetic acid
SMILESCC(CCc1cccc(CC(=O)O)c1)OC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO4/c1-19(15-16-20-9-8-10-21(17-20)18-24(27)28)30-25(29)26(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-14,17,19H,15-16,18H2,1H3,(H,27,28)
InChIKeyNBRRYYIBTHAQSC-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.61
Rot. Bonds8

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

2-[3-[3-(diphenylcarbamoyloxy)butyl]phenyl]acetic acid (PubChem CID 18329452) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[3-[3-(diphenylcarbamoyloxy)butyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(diphenylcarbamoyloxy)butyl]phenyl]acetic acid
PubChem CID18329452
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name2-[3-[3-(diphenylcarbamoyloxy)butyl]phenyl]acetic acid
SMILESCC(CCc1cccc(CC(=O)O)c1)OC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO4/c1-19(15-16-20-9-8-10-21(17-20)18-24(27)28)30-25(29)26(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-14,17,19H,15-16,18H2,1H3,(H,27,28)
InChIKeyNBRRYYIBTHAQSC-UHFFFAOYSA-N
XLogP5.61
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 ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(diphenylcarbamoyloxy)butyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-(diphenylcarbamoyloxy)butyl]phenyl]acetic acid (CID 18329452) is 2-[3-[3-(diphenylcarbamoyloxy)butyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-(diphenylcarbamoyloxy)butyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-(diphenylcarbamoyloxy)butyl]phenyl]acetic acid is CC(CCc1cccc(CC(=O)O)c1)OC(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3-[3-(diphenylcarbamoyloxy)butyl]phenyl]acetic acid?
The InChIKey is NBRRYYIBTHAQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-19(15-16-20-9-8-10-21(17-20)18-24(27)28)30-25(29)26(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-14,17,19H,15-16,18H2,1H3,(H,27,28).
What are the key properties of 2-[3-[3-(diphenylcarbamoyloxy)butyl]phenyl]acetic acid?
2-[3-[3-(diphenylcarbamoyloxy)butyl]phenyl]acetic acid has a molecular weight of 403.48 g/mol, XLogP of 5.61, 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)butyl]phenyl]acetic acid is sourced from PubChem (CID 18329452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).