3-[(2,2-dimethylchromen-6-yl)methyl]-4-(4-hydroxyphenyl)pyrrole-2,5-dione

C22H19NO4 — CID 146684423

IUPAC3-[(2,2-dimethylchromen-6-yl)methyl]-4-(4-hydroxyphenyl)pyrrole-2,5-dione
SMILESCC1(C)C=Cc2cc(CC3=C(c4ccc(O)cc4)C(=O)NC3=O)ccc2O1
InChIInChI=1S/C22H19NO4/c1-22(2)10-9-15-11-13(3-8-18(15)27-22)12-17-19(21(26)23-20(17)25)14-4-6-16(24)7-5-14/h3-11,24H,12H2,1-2H3,(H,23,25,26)
InChIKeyWKXLKFKKGRSLNI-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.23
Rot. Bonds3

About 3-[(2,2-dimethylchromen-6-yl)methyl]-4-(4-hydroxyphenyl)pyrrole-2,5-dione

3-[(2,2-dimethylchromen-6-yl)methyl]-4-(4-hydroxyphenyl)pyrrole-2,5-dione (PubChem CID 146684423) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-[(2,2-dimethylchromen-6-yl)methyl]-4-(4-hydroxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[(2,2-dimethylchromen-6-yl)methyl]-4-(4-hydroxyphenyl)pyrrole-2,5-dione
PubChem CID146684423
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name3-[(2,2-dimethylchromen-6-yl)methyl]-4-(4-hydroxyphenyl)pyrrole-2,5-dione
SMILESCC1(C)C=Cc2cc(CC3=C(c4ccc(O)cc4)C(=O)NC3=O)ccc2O1
InChIInChI=1S/C22H19NO4/c1-22(2)10-9-15-11-13(3-8-18(15)27-22)12-17-19(21(26)23-20(17)25)14-4-6-16(24)7-5-14/h3-11,24H,12H2,1-2H3,(H,23,25,26)
InChIKeyWKXLKFKKGRSLNI-UHFFFAOYSA-N
XLogP3.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethylchromen-6-yl)methyl]-4-(4-hydroxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[(2,2-dimethylchromen-6-yl)methyl]-4-(4-hydroxyphenyl)pyrrole-2,5-dione (CID 146684423) is 3-[(2,2-dimethylchromen-6-yl)methyl]-4-(4-hydroxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[(2,2-dimethylchromen-6-yl)methyl]-4-(4-hydroxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[(2,2-dimethylchromen-6-yl)methyl]-4-(4-hydroxyphenyl)pyrrole-2,5-dione is CC1(C)C=Cc2cc(CC3=C(c4ccc(O)cc4)C(=O)NC3=O)ccc2O1.
What is the InChIKey of 3-[(2,2-dimethylchromen-6-yl)methyl]-4-(4-hydroxyphenyl)pyrrole-2,5-dione?
The InChIKey is WKXLKFKKGRSLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c1-22(2)10-9-15-11-13(3-8-18(15)27-22)12-17-19(21(26)23-20(17)25)14-4-6-16(24)7-5-14/h3-11,24H,12H2,1-2H3,(H,23,25,26).
What are the key properties of 3-[(2,2-dimethylchromen-6-yl)methyl]-4-(4-hydroxyphenyl)pyrrole-2,5-dione?
3-[(2,2-dimethylchromen-6-yl)methyl]-4-(4-hydroxyphenyl)pyrrole-2,5-dione has a molecular weight of 361.40 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethylchromen-6-yl)methyl]-4-(4-hydroxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 146684423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).