[2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate

C20H20O4 — CID 9381608

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCc1ccc(C(=O)COC(=O)[C@@H]2COc3ccccc3C2)cc1C
InChIInChI=1S/C20H20O4/c1-13-7-8-15(9-14(13)2)18(21)12-24-20(22)17-10-16-5-3-4-6-19(16)23-11-17/h3-9,17H,10-12H2,1-2H3/t17-/m0/s1
InChIKeyNJMBLLZGKIAWGM-KRWDZBQOSA-N
MW324.38 g/mol
LogP3.28
Rot. Bonds4

About [2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate

[2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 9381608) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID9381608
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCc1ccc(C(=O)COC(=O)[C@@H]2COc3ccccc3C2)cc1C
InChIInChI=1S/C20H20O4/c1-13-7-8-15(9-14(13)2)18(21)12-24-20(22)17-10-16-5-3-4-6-19(16)23-11-17/h3-9,17H,10-12H2,1-2H3/t17-/m0/s1
InChIKeyNJMBLLZGKIAWGM-KRWDZBQOSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638839
propyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 60731106
[2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate
CID 2418966
1-(3,4-dihydro-2H-chromen-3-yl)-2-(3,4-dimethylphenyl)ethanone
CID 65408168
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638836
(4-ethoxycarbonylphenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9455774
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46639028
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 55527335
[2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8645373
cyclohexylmethyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 55429666
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638835
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9381650

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate (CID 9381608) is [2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate is Cc1ccc(C(=O)COC(=O)[C@@H]2COc3ccccc3C2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is NJMBLLZGKIAWGM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20O4/c1-13-7-8-15(9-14(13)2)18(21)12-24-20(22)17-10-16-5-3-4-6-19(16)23-11-17/h3-9,17H,10-12H2,1-2H3/t17-/m0/s1.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 9381608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).