(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

C27H26FNO4 — CID 5228003

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cc(C)n(-c4ccc(F)cc4)c3C)c2cc1C(C)C
InChIInChI=1S/C27H26FNO4/c1-15(2)22-13-24-19(12-26(30)33-25(24)10-16(22)3)14-32-27(31)23-11-17(4)29(18(23)5)21-8-6-20(28)7-9-21/h6-13,15H,14H2,1-5H3
InChIKeyZCMABEAMTJEEGS-UHFFFAOYSA-N
MW447.51 g/mol
LogP6.13
Rot. Bonds5

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 5228003) has the molecular formula C27H26FNO4 and a molecular weight of 447.51 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID5228003
Molecular FormulaC27H26FNO4
Molecular Weight447.51 g/mol
Exact Mass447.18
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cc(C)n(-c4ccc(F)cc4)c3C)c2cc1C(C)C
InChIInChI=1S/C27H26FNO4/c1-15(2)22-13-24-19(12-26(30)33-25(24)10-16(22)3)14-32-27(31)23-11-17(4)29(18(23)5)21-8-6-20(28)7-9-21/h6-13,15H,14H2,1-5H3
InChIKeyZCMABEAMTJEEGS-UHFFFAOYSA-N
XLogP6.13
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 56.13
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'}

Analyze (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2402062
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate
CID 4666084
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate
CID 7764002
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,5-dimethylbenzoate
CID 4611377
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 3969443
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 3495143
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 4647047
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 4574680
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate
CID 4043070
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate
CID 5026475

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 5228003) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is Cc1cc2oc(=O)cc(COC(=O)c3cc(C)n(-c4ccc(F)cc4)c3C)c2cc1C(C)C.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is ZCMABEAMTJEEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO4/c1-15(2)22-13-24-19(12-26(30)33-25(24)10-16(22)3)14-32-27(31)23-11-17(4)29(18(23)5)21-8-6-20(28)7-9-21/h6-13,15H,14H2,1-5H3.
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 5228003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).