(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C24H21NO4 — CID 2402062

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1ccc2c(COC(=O)c3cc(C)n(-c4ccccc4)c3C)cc(=O)oc2c1
InChIInChI=1S/C24H21NO4/c1-15-9-10-20-18(13-23(26)29-22(20)11-15)14-28-24(27)21-12-16(2)25(17(21)3)19-7-5-4-6-8-19/h4-13H,14H2,1-3H3
InChIKeyBCEBEAJVVAEHQU-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.87
Rot. Bonds4

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

(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 2402062) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID2402062
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1ccc2c(COC(=O)c3cc(C)n(-c4ccccc4)c3C)cc(=O)oc2c1
InChIInChI=1S/C24H21NO4/c1-15-9-10-20-18(13-23(26)29-22(20)11-15)14-28-24(27)21-12-16(2)25(17(21)3)19-7-5-4-6-8-19/h4-13H,14H2,1-3H3
InChIKeyBCEBEAJVVAEHQU-UHFFFAOYSA-N
XLogP4.87
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.87
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-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2423246
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 5039598
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 3969443
(7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate
CID 4690964
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4236785
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 5228003
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
(7-methyl-2-oxochromen-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3477697
(7-methyl-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate
CID 4315266
(7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate
CID 27997956
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 3692871

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 2402062) is (7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is Cc1ccc2c(COC(=O)c3cc(C)n(-c4ccccc4)c3C)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is BCEBEAJVVAEHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4/c1-15-9-10-20-18(13-23(26)29-22(20)11-15)14-28-24(27)21-12-16(2)25(17(21)3)19-7-5-4-6-8-19/h4-13H,14H2,1-3H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 2402062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).