1-[3-[(2,4-ditert-butyl-5-hydroxyphenyl)carbamoyl]-4-oxoquinolin-1-yl]-4-oxoquinoline-3-carboxylic acid

C34H33N3O6 — CID 87234729

IUPAC1-[3-[(2,4-ditert-butyl-5-hydroxyphenyl)carbamoyl]-4-oxoquinolin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2cn(-n3cc(C(=O)O)c(=O)c4ccccc43)c3ccccc3c2=O)cc1O
InChIInChI=1S/C34H33N3O6/c1-33(2,3)23-15-24(34(4,5)6)28(38)16-25(23)35-31(41)21-17-36(26-13-9-7-11-19(26)29(21)39)37-18-22(32(42)43)30(40)20-12-8-10-14-27(20)37/h7-18,38H,1-6H3,(H,35,41)(H,42,43)
InChIKeyZZBYOQQGNGTMJH-UHFFFAOYSA-N
MW579.65 g/mol
LogP5.88
Rot. Bonds4

About 1-[3-[(2,4-ditert-butyl-5-hydroxyphenyl)carbamoyl]-4-oxoquinolin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-[3-[(2,4-ditert-butyl-5-hydroxyphenyl)carbamoyl]-4-oxoquinolin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 87234729) has the molecular formula C34H33N3O6 and a molecular weight of 579.65 g/mol. Its IUPAC name is 1-[3-[(2,4-ditert-butyl-5-hydroxyphenyl)carbamoyl]-4-oxoquinolin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(2,4-ditert-butyl-5-hydroxyphenyl)carbamoyl]-4-oxoquinolin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID87234729
Molecular FormulaC34H33N3O6
Molecular Weight579.65 g/mol
Exact Mass579.24
IUPAC Name1-[3-[(2,4-ditert-butyl-5-hydroxyphenyl)carbamoyl]-4-oxoquinolin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2cn(-n3cc(C(=O)O)c(=O)c4ccccc43)c3ccccc3c2=O)cc1O
InChIInChI=1S/C34H33N3O6/c1-33(2,3)23-15-24(34(4,5)6)28(38)16-25(23)35-31(41)21-17-36(26-13-9-7-11-19(26)29(21)39)37-18-22(32(42)43)30(40)20-12-8-10-14-27(20)37/h7-18,38H,1-6H3,(H,35,41)(H,42,43)
InChIKeyZZBYOQQGNGTMJH-UHFFFAOYSA-N
XLogP5.88
TPSA130.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.65
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,4-ditert-butyl-5-hydroxyphenyl)carbamoyl]-4-oxoquinolin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[3-[(2,4-ditert-butyl-5-hydroxyphenyl)carbamoyl]-4-oxoquinolin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 87234729) is 1-[3-[(2,4-ditert-butyl-5-hydroxyphenyl)carbamoyl]-4-oxoquinolin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[3-[(2,4-ditert-butyl-5-hydroxyphenyl)carbamoyl]-4-oxoquinolin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[3-[(2,4-ditert-butyl-5-hydroxyphenyl)carbamoyl]-4-oxoquinolin-1-yl]-4-oxoquinoline-3-carboxylic acid is CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2cn(-n3cc(C(=O)O)c(=O)c4ccccc43)c3ccccc3c2=O)cc1O.
What is the InChIKey of 1-[3-[(2,4-ditert-butyl-5-hydroxyphenyl)carbamoyl]-4-oxoquinolin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ZZBYOQQGNGTMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O6/c1-33(2,3)23-15-24(34(4,5)6)28(38)16-25(23)35-31(41)21-17-36(26-13-9-7-11-19(26)29(21)39)37-18-22(32(42)43)30(40)20-12-8-10-14-27(20)37/h7-18,38H,1-6H3,(H,35,41)(H,42,43).
What are the key properties of 1-[3-[(2,4-ditert-butyl-5-hydroxyphenyl)carbamoyl]-4-oxoquinolin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-[3-[(2,4-ditert-butyl-5-hydroxyphenyl)carbamoyl]-4-oxoquinolin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 579.65 g/mol, XLogP of 5.88, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,4-ditert-butyl-5-hydroxyphenyl)carbamoyl]-4-oxoquinolin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 87234729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).