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

C24H23NO4 — CID 18329416

IUPAC2-[3-[3-(diphenylcarbamoyloxy)propyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(CCCOC(=O)N(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C24H23NO4/c26-23(27)18-20-10-7-9-19(17-20)11-8-16-29-24(28)25(21-12-3-1-4-13-21)22-14-5-2-6-15-22/h1-7,9-10,12-15,17H,8,11,16,18H2,(H,26,27)
InChIKeyVCTVPGPDKHRWMQ-UHFFFAOYSA-N
MW389.45 g/mol
LogP5.22
Rot. Bonds8

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

2-[3-[3-(diphenylcarbamoyloxy)propyl]phenyl]acetic acid (PubChem CID 18329416) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[3-[3-(diphenylcarbamoyloxy)propyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(diphenylcarbamoyloxy)propyl]phenyl]acetic acid
PubChem CID18329416
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name2-[3-[3-(diphenylcarbamoyloxy)propyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(CCCOC(=O)N(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C24H23NO4/c26-23(27)18-20-10-7-9-19(17-20)11-8-16-29-24(28)25(21-12-3-1-4-13-21)22-14-5-2-6-15-22/h1-7,9-10,12-15,17H,8,11,16,18H2,(H,26,27)
InChIKeyVCTVPGPDKHRWMQ-UHFFFAOYSA-N
XLogP5.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.45
LogP ≤ 55.22
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]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-(diphenylcarbamoyloxy)propyl]phenyl]acetic acid (CID 18329416) is 2-[3-[3-(diphenylcarbamoyloxy)propyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-(diphenylcarbamoyloxy)propyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-(diphenylcarbamoyloxy)propyl]phenyl]acetic acid is O=C(O)Cc1cccc(CCCOC(=O)N(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[3-[3-(diphenylcarbamoyloxy)propyl]phenyl]acetic acid?
The InChIKey is VCTVPGPDKHRWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4/c26-23(27)18-20-10-7-9-19(17-20)11-8-16-29-24(28)25(21-12-3-1-4-13-21)22-14-5-2-6-15-22/h1-7,9-10,12-15,17H,8,11,16,18H2,(H,26,27).
What are the key properties of 2-[3-[3-(diphenylcarbamoyloxy)propyl]phenyl]acetic acid?
2-[3-[3-(diphenylcarbamoyloxy)propyl]phenyl]acetic acid has a molecular weight of 389.45 g/mol, XLogP of 5.22, 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]phenyl]acetic acid is sourced from PubChem (CID 18329416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).