[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate

C22H20O4 — CID 7663147

IUPAC[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)c2ccoc2C)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H20O4/c1-14-4-8-17(9-5-14)20(23)21(18-10-6-15(2)7-11-18)26-22(24)19-12-13-25-16(19)3/h4-13,21H,1-3H3/t21-/m0/s1
InChIKeySCOWTAVBMJZYCU-NRFANRHFSA-N
MW348.40 g/mol
LogP4.99
Rot. Bonds5

About [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate (PubChem CID 7663147) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
PubChem CID7663147
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)c2ccoc2C)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H20O4/c1-14-4-8-17(9-5-14)20(23)21(18-10-6-15(2)7-11-18)26-22(24)19-12-13-25-16(19)3/h4-13,21H,1-3H3/t21-/m0/s1
InChIKeySCOWTAVBMJZYCU-NRFANRHFSA-N
XLogP4.99
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648365
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 7873233
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793941
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2413613
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725581
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7859860
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 2926237
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833877
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 7759957
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate
CID 2409688
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methylfuran-3-carboxylate
CID 7663789
[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 42985997

Frequently Asked Questions

What is the IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate?
The IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate (CID 7663147) is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate.
What is the SMILES notation for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate?
The canonical SMILES for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate is Cc1ccc(C(=O)[C@@H](OC(=O)c2ccoc2C)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate?
The InChIKey is SCOWTAVBMJZYCU-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20O4/c1-14-4-8-17(9-5-14)20(23)21(18-10-6-15(2)7-11-18)26-22(24)19-12-13-25-16(19)3/h4-13,21H,1-3H3/t21-/m0/s1.
What are the key properties of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate?
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate is sourced from PubChem (CID 7663147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).