(7,8-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate

C26H25NO4 — CID 3969443

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)OCc3cc(=O)oc4c(C)c(C)ccc34)c2C)cc1
InChIInChI=1S/C26H25NO4/c1-15-6-9-21(10-7-15)27-17(3)12-23(19(27)5)26(29)30-14-20-13-24(28)31-25-18(4)16(2)8-11-22(20)25/h6-13H,14H2,1-5H3
InChIKeyBGYNUGZYLJRFNK-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.48
Rot. Bonds4

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate (PubChem CID 3969443) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
PubChem CID3969443
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)OCc3cc(=O)oc4c(C)c(C)ccc34)c2C)cc1
InChIInChI=1S/C26H25NO4/c1-15-6-9-21(10-7-15)27-17(3)12-23(19(27)5)26(29)30-14-20-13-24(28)31-25-18(4)16(2)8-11-22(20)25/h6-13H,14H2,1-5H3
InChIKeyBGYNUGZYLJRFNK-UHFFFAOYSA-N
XLogP5.48
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2402062
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849531
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 5228003
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 5039598
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502829
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
CID 25434663
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3315105
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
CID 7744728
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
(7,8-dimethyl-2-oxochromen-4-yl)methyl 5-propan-2-yl-1H-pyrazole-4-carboxylate
CID 56808591
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-amino-4-nitrobenzoate
CID 18084943

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate (CID 3969443) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate is Cc1ccc(-n2c(C)cc(C(=O)OCc3cc(=O)oc4c(C)c(C)ccc34)c2C)cc1.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The InChIKey is BGYNUGZYLJRFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-15-6-9-21(10-7-15)27-17(3)12-23(19(27)5)26(29)30-14-20-13-24(28)31-25-18(4)16(2)8-11-22(20)25/h6-13H,14H2,1-5H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 3969443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).