[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate

C21H20O5 — CID 8746503

IUPAC[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
SMILESCCOc1ccc(C(=O)[C@@H](C)OC(=O)C2=Cc3ccccc3OC2)cc1
InChIInChI=1S/C21H20O5/c1-3-24-18-10-8-15(9-11-18)20(22)14(2)26-21(23)17-12-16-6-4-5-7-19(16)25-13-17/h4-12,14H,3,13H2,1-2H3/t14-/m1/s1
InChIKeyBLQZPKLHAYGMDS-CQSZACIVSA-N
MW352.39 g/mol
LogP3.68
Rot. Bonds6

About [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate

[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate (PubChem CID 8746503) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
PubChem CID8746503
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
SMILESCCOc1ccc(C(=O)[C@@H](C)OC(=O)C2=Cc3ccccc3OC2)cc1
InChIInChI=1S/C21H20O5/c1-3-24-18-10-8-15(9-11-18)20(22)14(2)26-21(23)17-12-16-6-4-5-7-19(16)25-13-17/h4-12,14H,3,13H2,1-2H3/t14-/m1/s1
InChIKeyBLQZPKLHAYGMDS-CQSZACIVSA-N
XLogP3.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8744266
[(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8746964
[(2S)-1-amino-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8745641
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 46610021
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8744212
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8744847
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8745614
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2H-chromene-3-carboxylate
CID 7441797
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 2606590
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 1444635
[(4-methoxyphenyl)-phenylmethyl] 2H-chromene-3-carboxylate
CID 3231535
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2H-chromene-3-carboxylate
CID 8744452

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate?
The IUPAC name of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate (CID 8746503) is [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate?
The canonical SMILES for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate is CCOc1ccc(C(=O)[C@@H](C)OC(=O)C2=Cc3ccccc3OC2)cc1.
What is the InChIKey of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate?
The InChIKey is BLQZPKLHAYGMDS-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20O5/c1-3-24-18-10-8-15(9-11-18)20(22)14(2)26-21(23)17-12-16-6-4-5-7-19(16)25-13-17/h4-12,14H,3,13H2,1-2H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate?
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate is sourced from PubChem (CID 8746503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).