[2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C20H19ClO5 — CID 8645373

IUPAC[2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCOc1ccc(C(=O)COC(=O)[C@@H]2COc3ccc(Cl)cc3C2)cc1
InChIInChI=1S/C20H19ClO5/c1-2-24-17-6-3-13(4-7-17)18(22)12-26-20(23)15-9-14-10-16(21)5-8-19(14)25-11-15/h3-8,10,15H,2,9,11-12H2,1H3/t15-/m0/s1
InChIKeyHEQXHLSLVDDUMU-HNNXBMFYSA-N
MW374.82 g/mol
LogP3.72
Rot. Bonds6

About [2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

[2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 8645373) has the molecular formula C20H19ClO5 and a molecular weight of 374.82 g/mol. Its IUPAC name is [2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID8645373
Molecular FormulaC20H19ClO5
Molecular Weight374.82 g/mol
Exact Mass374.09
IUPAC Name[2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCOc1ccc(C(=O)COC(=O)[C@@H]2COc3ccc(Cl)cc3C2)cc1
InChIInChI=1S/C20H19ClO5/c1-2-24-17-6-3-13(4-7-17)18(22)12-26-20(23)15-9-14-10-16(21)5-8-19(14)25-11-15/h3-8,10,15H,2,9,11-12H2,1H3/t15-/m0/s1
InChIKeyHEQXHLSLVDDUMU-HNNXBMFYSA-N
XLogP3.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
[2-(2-ethoxyanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8640997
[2-(N-ethylanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641682
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 27344036
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8648208
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643907
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641537
(2-benzamido-2-oxoethyl) 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55420732
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647494
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8648541
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647535

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 8645373) is [2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is CCOc1ccc(C(=O)COC(=O)[C@@H]2COc3ccc(Cl)cc3C2)cc1.
What is the InChIKey of [2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is HEQXHLSLVDDUMU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19ClO5/c1-2-24-17-6-3-13(4-7-17)18(22)12-26-20(23)15-9-14-10-16(21)5-8-19(14)25-11-15/h3-8,10,15H,2,9,11-12H2,1H3/t15-/m0/s1.
What are the key properties of [2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
[2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 374.82 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 8645373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).