ethyl 2-[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate

C21H19ClO5 — CID 4112757

IUPACethyl 2-[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate
SMILESCCOC(=O)C(C)Oc1c(-c2ccc(Cl)cc2)oc2cc(C)ccc2c1=O
InChIInChI=1S/C21H19ClO5/c1-4-25-21(24)13(3)26-20-18(23)16-10-5-12(2)11-17(16)27-19(20)14-6-8-15(22)9-7-14/h5-11,13H,4H2,1-3H3
InChIKeyNCCCQDYPEFRPBX-UHFFFAOYSA-N
MW386.83 g/mol
LogP4.75
Rot. Bonds5

About ethyl 2-[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate

ethyl 2-[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate (PubChem CID 4112757) has the molecular formula C21H19ClO5 and a molecular weight of 386.83 g/mol. Its IUPAC name is ethyl 2-[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate
PubChem CID4112757
Molecular FormulaC21H19ClO5
Molecular Weight386.83 g/mol
Exact Mass386.09
IUPAC Nameethyl 2-[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate
SMILESCCOC(=O)C(C)Oc1c(-c2ccc(Cl)cc2)oc2cc(C)ccc2c1=O
InChIInChI=1S/C21H19ClO5/c1-4-25-21(24)13(3)26-20-18(23)16-10-5-12(2)11-17(16)27-19(20)14-6-8-15(22)9-7-14/h5-11,13H,4H2,1-3H3
InChIKeyNCCCQDYPEFRPBX-UHFFFAOYSA-N
XLogP4.75
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.83
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate
CID 7747648
ethyl (2R)-2-[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate
CID 7732374
2-(4-chlorophenyl)-7-methyl-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one
CID 4126222
methyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate
CID 5172607
(2S)-2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxypropanoic acid
CID 7747088
2-(4-chlorophenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one
CID 3316849
2-(4-chlorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)oxy-7-methylchromen-4-one
CID 1413717
ethyl 2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxypropanoate
CID 3374835
6-chloro-3-ethoxy-2-(4-methylphenyl)chromen-4-one
CID 7746663
[2-(4-tert-butylphenyl)-7-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 4088706
6,7-dimethyl-2-(4-methylphenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one
CID 20999491
ethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 1383024

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate?
The IUPAC name of ethyl 2-[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate (CID 4112757) is ethyl 2-[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate.
What is the SMILES notation for ethyl 2-[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate?
The canonical SMILES for ethyl 2-[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate is CCOC(=O)C(C)Oc1c(-c2ccc(Cl)cc2)oc2cc(C)ccc2c1=O.
What is the InChIKey of ethyl 2-[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate?
The InChIKey is NCCCQDYPEFRPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO5/c1-4-25-21(24)13(3)26-20-18(23)16-10-5-12(2)11-17(16)27-19(20)14-6-8-15(22)9-7-14/h5-11,13H,4H2,1-3H3.
What are the key properties of ethyl 2-[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate?
ethyl 2-[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate has a molecular weight of 386.83 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate is sourced from PubChem (CID 4112757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).