6-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxochromene-3-carboxylic acid

C24H25ClO5 — CID 19105284

IUPAC6-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxochromene-3-carboxylic acid
SMILESCC(C)(C)c1cc(-c2c(C(=O)O)c(=O)oc3ccc(Cl)cc23)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H25ClO5/c1-23(2,3)15-9-12(10-16(20(15)26)24(4,5)6)18-14-11-13(25)7-8-17(14)30-22(29)19(18)21(27)28/h7-11,26H,1-6H3,(H,27,28)
InChIKeyOPBYXJNRDMAGLR-UHFFFAOYSA-N
MW428.91 g/mol
LogP6.11
Rot. Bonds2

About 6-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxochromene-3-carboxylic acid

6-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxochromene-3-carboxylic acid (PubChem CID 19105284) has the molecular formula C24H25ClO5 and a molecular weight of 428.91 g/mol. Its IUPAC name is 6-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxochromene-3-carboxylic acid
PubChem CID19105284
Molecular FormulaC24H25ClO5
Molecular Weight428.91 g/mol
Exact Mass428.14
IUPAC Name6-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxochromene-3-carboxylic acid
SMILESCC(C)(C)c1cc(-c2c(C(=O)O)c(=O)oc3ccc(Cl)cc23)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H25ClO5/c1-23(2,3)15-9-12(10-16(20(15)26)24(4,5)6)18-14-11-13(25)7-8-17(14)30-22(29)19(18)21(27)28/h7-11,26H,1-6H3,(H,27,28)
InChIKeyOPBYXJNRDMAGLR-UHFFFAOYSA-N
XLogP6.11
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.91
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxochromene-3-carboxylic acid?
The IUPAC name of 6-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxochromene-3-carboxylic acid (CID 19105284) is 6-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxochromene-3-carboxylic acid is CC(C)(C)c1cc(-c2c(C(=O)O)c(=O)oc3ccc(Cl)cc23)cc(C(C)(C)C)c1O.
What is the InChIKey of 6-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxochromene-3-carboxylic acid?
The InChIKey is OPBYXJNRDMAGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClO5/c1-23(2,3)15-9-12(10-16(20(15)26)24(4,5)6)18-14-11-13(25)7-8-17(14)30-22(29)19(18)21(27)28/h7-11,26H,1-6H3,(H,27,28).
What are the key properties of 6-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxochromene-3-carboxylic acid?
6-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxochromene-3-carboxylic acid has a molecular weight of 428.91 g/mol, XLogP of 6.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 19105284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).