2-[3-[6-(diphenylcarbamoyloxy)hexyl]phenyl]acetic acid

C27H29NO4 — CID 18329438

IUPAC2-[3-[6-(diphenylcarbamoyloxy)hexyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(CCCCCCOC(=O)N(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H29NO4/c29-26(30)21-23-14-11-13-22(20-23)12-5-1-2-10-19-32-27(31)28(24-15-6-3-7-16-24)25-17-8-4-9-18-25/h3-4,6-9,11,13-18,20H,1-2,5,10,12,19,21H2,(H,29,30)
InChIKeyMJJPJJPRYCDEGT-UHFFFAOYSA-N
MW431.53 g/mol
LogP6.39
Rot. Bonds11

About 2-[3-[6-(diphenylcarbamoyloxy)hexyl]phenyl]acetic acid

2-[3-[6-(diphenylcarbamoyloxy)hexyl]phenyl]acetic acid (PubChem CID 18329438) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is 2-[3-[6-(diphenylcarbamoyloxy)hexyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[6-(diphenylcarbamoyloxy)hexyl]phenyl]acetic acid
PubChem CID18329438
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name2-[3-[6-(diphenylcarbamoyloxy)hexyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(CCCCCCOC(=O)N(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H29NO4/c29-26(30)21-23-14-11-13-22(20-23)12-5-1-2-10-19-32-27(31)28(24-15-6-3-7-16-24)25-17-8-4-9-18-25/h3-4,6-9,11,13-18,20H,1-2,5,10,12,19,21H2,(H,29,30)
InChIKeyMJJPJJPRYCDEGT-UHFFFAOYSA-N
XLogP6.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 56.39
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-[6-(diphenylcarbamoyloxy)hexyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[6-(diphenylcarbamoyloxy)hexyl]phenyl]acetic acid (CID 18329438) is 2-[3-[6-(diphenylcarbamoyloxy)hexyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[6-(diphenylcarbamoyloxy)hexyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[6-(diphenylcarbamoyloxy)hexyl]phenyl]acetic acid is O=C(O)Cc1cccc(CCCCCCOC(=O)N(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[3-[6-(diphenylcarbamoyloxy)hexyl]phenyl]acetic acid?
The InChIKey is MJJPJJPRYCDEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c29-26(30)21-23-14-11-13-22(20-23)12-5-1-2-10-19-32-27(31)28(24-15-6-3-7-16-24)25-17-8-4-9-18-25/h3-4,6-9,11,13-18,20H,1-2,5,10,12,19,21H2,(H,29,30).
What are the key properties of 2-[3-[6-(diphenylcarbamoyloxy)hexyl]phenyl]acetic acid?
2-[3-[6-(diphenylcarbamoyloxy)hexyl]phenyl]acetic acid has a molecular weight of 431.53 g/mol, XLogP of 6.39, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(diphenylcarbamoyloxy)hexyl]phenyl]acetic acid is sourced from PubChem (CID 18329438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).