[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate

C21H22O4 — CID 46638839

IUPAC[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)C2COc3ccccc3C2)cc1C
InChIInChI=1S/C21H22O4/c1-13-8-9-17(10-14(13)2)20(22)15(3)25-21(23)18-11-16-6-4-5-7-19(16)24-12-18/h4-10,15,18H,11-12H2,1-3H3
InChIKeyWQUVKQYSJPVDHG-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.67
Rot. Bonds4

About [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate

[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 46638839) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID46638839
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)C2COc3ccccc3C2)cc1C
InChIInChI=1S/C21H22O4/c1-13-8-9-17(10-14(13)2)20(22)15(3)25-21(23)18-11-16-6-4-5-7-19(16)24-12-18/h4-10,15,18H,11-12H2,1-3H3
InChIKeyWQUVKQYSJPVDHG-UHFFFAOYSA-N
XLogP3.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9381608
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46639267
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46548126
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643907
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8744266
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638797
1-(3,4-dihydro-2H-chromen-3-yl)-2-(3,4-dimethylphenyl)ethanone
CID 65408168
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46685571
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 55441607
[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 27351893
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737459
3,4-dihydro-2H-chromen-3-yl-(2,5-dimethylphenyl)methanone
CID 65409325

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate (CID 46638839) is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate is Cc1ccc(C(=O)C(C)OC(=O)C2COc3ccccc3C2)cc1C.
What is the InChIKey of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is WQUVKQYSJPVDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-13-8-9-17(10-14(13)2)20(22)15(3)25-21(23)18-11-16-6-4-5-7-19(16)24-12-18/h4-10,15,18H,11-12H2,1-3H3.
What are the key properties of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate?
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 46638839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).