(1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl) 4-phenylbenzoate

C33H31NO3 — CID 11443213

IUPAC(1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl) 4-phenylbenzoate
SMILESCC(=O)N1c2ccc(OC(=O)c3ccc(-c4ccccc4)cc3)cc2C(C)(c2ccccc2)CC1(C)C
InChIInChI=1S/C33H31NO3/c1-23(35)34-30-20-19-28(21-29(30)33(4,22-32(34,2)3)27-13-9-6-10-14-27)37-31(36)26-17-15-25(16-18-26)24-11-7-5-8-12-24/h5-21H,22H2,1-4H3
InChIKeyOVWRFBGLNCIAAX-UHFFFAOYSA-N
MW489.62 g/mol
LogP7.41
Rot. Bonds4

About (1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl) 4-phenylbenzoate

(1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl) 4-phenylbenzoate (PubChem CID 11443213) has the molecular formula C33H31NO3 and a molecular weight of 489.62 g/mol. Its IUPAC name is (1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl) 4-phenylbenzoate.

Molecular Properties

Compound Name(1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl) 4-phenylbenzoate
PubChem CID11443213
Molecular FormulaC33H31NO3
Molecular Weight489.62 g/mol
Exact Mass489.23
IUPAC Name(1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl) 4-phenylbenzoate
SMILESCC(=O)N1c2ccc(OC(=O)c3ccc(-c4ccccc4)cc3)cc2C(C)(c2ccccc2)CC1(C)C
InChIInChI=1S/C33H31NO3/c1-23(35)34-30-20-19-28(21-29(30)33(4,22-32(34,2)3)27-13-9-6-10-14-27)37-31(36)26-17-15-25(16-18-26)24-11-7-5-8-12-24/h5-21H,22H2,1-4H3
InChIKeyOVWRFBGLNCIAAX-UHFFFAOYSA-N
XLogP7.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl) 4-phenylbenzoate?
The IUPAC name of (1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl) 4-phenylbenzoate (CID 11443213) is (1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl) 4-phenylbenzoate.
What is the SMILES notation for (1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl) 4-phenylbenzoate?
The canonical SMILES for (1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl) 4-phenylbenzoate is CC(=O)N1c2ccc(OC(=O)c3ccc(-c4ccccc4)cc3)cc2C(C)(c2ccccc2)CC1(C)C.
What is the InChIKey of (1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl) 4-phenylbenzoate?
The InChIKey is OVWRFBGLNCIAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO3/c1-23(35)34-30-20-19-28(21-29(30)33(4,22-32(34,2)3)27-13-9-6-10-14-27)37-31(36)26-17-15-25(16-18-26)24-11-7-5-8-12-24/h5-21H,22H2,1-4H3.
What are the key properties of (1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl) 4-phenylbenzoate?
(1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl) 4-phenylbenzoate has a molecular weight of 489.62 g/mol, XLogP of 7.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl) 4-phenylbenzoate is sourced from PubChem (CID 11443213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).