(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate

C23H23ClO4 — CID 7209275

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCc1ccc2c(COC(=O)[C@@H](c3ccc(Cl)cc3)C(C)C)cc(=O)oc2c1C
InChIInChI=1S/C23H23ClO4/c1-13(2)21(16-6-8-18(24)9-7-16)23(26)27-12-17-11-20(25)28-22-15(4)14(3)5-10-19(17)22/h5-11,13,21H,12H2,1-4H3/t21-/m1/s1
InChIKeyVXKUSAZCNYCDPA-OAQYLSRUSA-N
MW398.89 g/mol
LogP5.55
Rot. Bonds5

About (7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 7209275) has the molecular formula C23H23ClO4 and a molecular weight of 398.89 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID7209275
Molecular FormulaC23H23ClO4
Molecular Weight398.89 g/mol
Exact Mass398.13
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCc1ccc2c(COC(=O)[C@@H](c3ccc(Cl)cc3)C(C)C)cc(=O)oc2c1C
InChIInChI=1S/C23H23ClO4/c1-13(2)21(16-6-8-18(24)9-7-16)23(26)27-12-17-11-20(25)28-22-15(4)14(3)5-10-19(17)22/h5-11,13,21H,12H2,1-4H3/t21-/m1/s1
InChIKeyVXKUSAZCNYCDPA-OAQYLSRUSA-N
XLogP5.55
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 3441264
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 51556586
4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dichlorophenyl)prop-2-enoate
CID 4665231
(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 (2S)-2-(benzenesulfonamido)propanoate
CID 55928648
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845884
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-acetamido-3-phenylpropanoate
CID 42898434
(7,8-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 7132686
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502829
(7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643120
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
CID 7744728

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate (CID 7209275) is (7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate is Cc1ccc2c(COC(=O)[C@@H](c3ccc(Cl)cc3)C(C)C)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is VXKUSAZCNYCDPA-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H23ClO4/c1-13(2)21(16-6-8-18(24)9-7-16)23(26)27-12-17-11-20(25)28-22-15(4)14(3)5-10-19(17)22/h5-11,13,21H,12H2,1-4H3/t21-/m1/s1.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 398.89 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 7209275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).