(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C26H27NO5 — CID 25445738

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@H](C(=O)OCc3cc(=O)oc4cc(C)c(C(C)C)cc34)CC2=O)cc1
InChIInChI=1S/C26H27NO5/c1-15(2)21-12-22-19(11-25(29)32-23(22)9-17(21)4)14-31-26(30)18-10-24(28)27(13-18)20-7-5-16(3)6-8-20/h5-9,11-12,15,18H,10,13-14H2,1-4H3/t18-/m1/s1
InChIKeyCCALJBFTPNIMOV-GOSISDBHSA-N
MW433.50 g/mol
LogP4.63
Rot. Bonds5

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 25445738) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID25445738
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@H](C(=O)OCc3cc(=O)oc4cc(C)c(C(C)C)cc34)CC2=O)cc1
InChIInChI=1S/C26H27NO5/c1-15(2)21-12-22-19(11-25(29)32-23(22)9-17(21)4)14-31-26(30)18-10-24(28)27(13-18)20-7-5-16(3)6-8-20/h5-9,11-12,15,18H,10,13-14H2,1-4H3/t18-/m1/s1
InChIKeyCCALJBFTPNIMOV-GOSISDBHSA-N
XLogP4.63
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-ethyl-2-oxochromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524471
(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55327051
(2-chlorophenyl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 952072
(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-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 42898560
(5-methyl-2-propan-2-ylphenyl) (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056823
(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 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7939948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 42969357
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate
CID 5026475
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 5039598

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 25445738) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(N2C[C@H](C(=O)OCc3cc(=O)oc4cc(C)c(C(C)C)cc34)CC2=O)cc1.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is CCALJBFTPNIMOV-GOSISDBHSA-N. The full InChI is InChI=1S/C26H27NO5/c1-15(2)21-12-22-19(11-25(29)32-23(22)9-17(21)4)14-31-26(30)18-10-24(28)27(13-18)20-7-5-16(3)6-8-20/h5-9,11-12,15,18H,10,13-14H2,1-4H3/t18-/m1/s1.
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 433.50 g/mol, XLogP of 4.63, 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 (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 25445738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).