ethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate

C22H21ClO5 — CID 7747648

IUPACethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate
SMILESCCOC(=O)[C@H](C)Oc1c(-c2ccc(C)cc2)oc2cc(C)c(Cl)cc2c1=O
InChIInChI=1S/C22H21ClO5/c1-5-26-22(25)14(4)27-21-19(24)16-11-17(23)13(3)10-18(16)28-20(21)15-8-6-12(2)7-9-15/h6-11,14H,5H2,1-4H3/t14-/m0/s1
InChIKeyYQZUIEYTJYYDLO-AWEZNQCLSA-N
MW400.86 g/mol
LogP5.06
Rot. Bonds5

About ethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate

ethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate (PubChem CID 7747648) has the molecular formula C22H21ClO5 and a molecular weight of 400.86 g/mol. Its IUPAC name is ethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate
PubChem CID7747648
Molecular FormulaC22H21ClO5
Molecular Weight400.86 g/mol
Exact Mass400.11
IUPAC Nameethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate
SMILESCCOC(=O)[C@H](C)Oc1c(-c2ccc(C)cc2)oc2cc(C)c(Cl)cc2c1=O
InChIInChI=1S/C22H21ClO5/c1-5-26-22(25)14(4)27-21-19(24)16-11-17(23)13(3)10-18(16)28-20(21)15-8-6-12(2)7-9-15/h6-11,14H,5H2,1-4H3/t14-/m0/s1
InChIKeyYQZUIEYTJYYDLO-AWEZNQCLSA-N
XLogP5.06
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.86
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R)-2-[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate
CID 7732374
ethyl 2-[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate
CID 4112757
6-chloro-3-methoxy-7-methyl-2-(4-methylphenyl)chromen-4-one
CID 7747630
6,7-dimethyl-2-(4-methylphenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one
CID 20999491
ethyl 4-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]benzoate
CID 21001065
[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001526
methyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate
CID 5172607
2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2-chlorophenyl)propanamide
CID 21001457
2-[6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2,6-diethylphenyl)propanamide
CID 21001305
2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2,5-dimethylphenyl)acetamide
CID 21001210
2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chloro-2-methylphenyl)acetamide
CID 21001051
ethyl 4-[[2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxyacetyl]amino]benzoate
CID 21001206

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate?
The IUPAC name of ethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate (CID 7747648) is ethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate.
What is the SMILES notation for ethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate?
The canonical SMILES for ethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate is CCOC(=O)[C@H](C)Oc1c(-c2ccc(C)cc2)oc2cc(C)c(Cl)cc2c1=O.
What is the InChIKey of ethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate?
The InChIKey is YQZUIEYTJYYDLO-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21ClO5/c1-5-26-22(25)14(4)27-21-19(24)16-11-17(23)13(3)10-18(16)28-20(21)15-8-6-12(2)7-9-15/h6-11,14H,5H2,1-4H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate?
ethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate has a molecular weight of 400.86 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate is sourced from PubChem (CID 7747648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).