2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroquinoline-2-carboxylic acid

C29H31NO4 — CID 11385560

IUPAC2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroquinoline-2-carboxylic acid
SMILESCOc1cc(C(=O)N2c3ccccc3CCC2(Cc2ccccc2)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C29H31NO4/c1-28(2,3)23-15-14-22(18-25(23)34-4)26(31)30-24-13-9-8-12-21(24)16-17-29(30,27(32)33)19-20-10-6-5-7-11-20/h5-15,18H,16-17,19H2,1-4H3,(H,32,33)
InChIKeyJTTJTQMYRLHYAO-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.65
Rot. Bonds5

About 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroquinoline-2-carboxylic acid

2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroquinoline-2-carboxylic acid (PubChem CID 11385560) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroquinoline-2-carboxylic acid
PubChem CID11385560
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroquinoline-2-carboxylic acid
SMILESCOc1cc(C(=O)N2c3ccccc3CCC2(Cc2ccccc2)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C29H31NO4/c1-28(2,3)23-15-14-22(18-25(23)34-4)26(31)30-24-13-9-8-12-21(24)16-17-29(30,27(32)33)19-20-10-6-5-7-11-20/h5-15,18H,16-17,19H2,1-4H3,(H,32,33)
InChIKeyJTTJTQMYRLHYAO-UHFFFAOYSA-N
XLogP5.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroquinoline-2-carboxylic acid?
The IUPAC name of 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroquinoline-2-carboxylic acid (CID 11385560) is 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroquinoline-2-carboxylic acid.
What is the SMILES notation for 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroquinoline-2-carboxylic acid?
The canonical SMILES for 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroquinoline-2-carboxylic acid is COc1cc(C(=O)N2c3ccccc3CCC2(Cc2ccccc2)C(=O)O)ccc1C(C)(C)C.
What is the InChIKey of 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroquinoline-2-carboxylic acid?
The InChIKey is JTTJTQMYRLHYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-28(2,3)23-15-14-22(18-25(23)34-4)26(31)30-24-13-9-8-12-21(24)16-17-29(30,27(32)33)19-20-10-6-5-7-11-20/h5-15,18H,16-17,19H2,1-4H3,(H,32,33).
What are the key properties of 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroquinoline-2-carboxylic acid?
2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroquinoline-2-carboxylic acid has a molecular weight of 457.57 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroquinoline-2-carboxylic acid is sourced from PubChem (CID 11385560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).