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

C27H27NO4 — CID 5039598

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cc(C)n(-c4ccccc4)c3C)c2cc1C(C)C
InChIInChI=1S/C27H27NO4/c1-16(2)22-14-24-20(13-26(29)32-25(24)11-17(22)3)15-31-27(30)23-12-18(4)28(19(23)5)21-9-7-6-8-10-21/h6-14,16H,15H2,1-5H3
InChIKeySVPMPBLJGNVVIY-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.99
Rot. Bonds5

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

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 5039598) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID5039598
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cc(C)n(-c4ccccc4)c3C)c2cc1C(C)C
InChIInChI=1S/C27H27NO4/c1-16(2)22-14-24-20(13-26(29)32-25(24)11-17(22)3)15-31-27(30)23-12-18(4)28(19(23)5)21-9-7-6-8-10-21/h6-14,16H,15H2,1-5H3
InChIKeySVPMPBLJGNVVIY-UHFFFAOYSA-N
XLogP5.99
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.99
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-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 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2402062
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 4654848
[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 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 4-iodobenzoate
CID 4666084
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,5-dimethylbenzoate
CID 4611377
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(phenylsulfamoyl)benzoate
CID 3977110
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 4002009
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 4574680

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 5039598) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is Cc1cc2oc(=O)cc(COC(=O)c3cc(C)n(-c4ccccc4)c3C)c2cc1C(C)C.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is SVPMPBLJGNVVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c1-16(2)22-14-24-20(13-26(29)32-25(24)11-17(22)3)15-31-27(30)23-12-18(4)28(19(23)5)21-9-7-6-8-10-21/h6-14,16H,15H2,1-5H3.
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 5.99, 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 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 5039598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).