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

C20H17ClO5 — CID 1383024

IUPACethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate
SMILESCCOC(=O)[C@H](C)Oc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1
InChIInChI=1S/C20H17ClO5/c1-3-24-19(22)12(2)25-16-9-6-14-10-17(20(23)26-18(14)11-16)13-4-7-15(21)8-5-13/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyDSOHJAJZRPVFOK-LBPRGKRZSA-N
MW372.80 g/mol
LogP4.44
Rot. Bonds5

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

ethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate (PubChem CID 1383024) has the molecular formula C20H17ClO5 and a molecular weight of 372.80 g/mol. Its IUPAC name is ethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate
PubChem CID1383024
Molecular FormulaC20H17ClO5
Molecular Weight372.80 g/mol
Exact Mass372.08
IUPAC Nameethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate
SMILESCCOC(=O)[C@H](C)Oc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1
InChIInChI=1S/C20H17ClO5/c1-3-24-19(22)12(2)25-16-9-6-14-10-17(20(23)26-18(14)11-16)13-4-7-15(21)8-5-13/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyDSOHJAJZRPVFOK-LBPRGKRZSA-N
XLogP4.44
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-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

2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxyacetic acid
CID 1383018
ethyl (2R)-2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxy-2-phenylacetate
CID 2062748
3-(4-chlorophenyl)-7-methylchromen-2-one
CID 95049008
methyl (2S)-2-[4-(2-oxochromen-3-yl)phenoxy]propanoate
CID 42155073
3-(4-chlorophenyl)-7-[(2-methylphenyl)methoxy]chromen-2-one
CID 2062764
[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate
CID 153303633
[3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate
CID 153303627
[3-(4-chlorophenyl)-2-oxochromen-7-yl] furan-2-carboxylate
CID 1265125
[2-oxo-3-(4-pentan-2-yloxyphenyl)chromen-7-yl] 2-methylprop-2-enoate
CID 58402422
3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
CID 126606414
7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
[3-(4-chlorophenyl)-2-oxochromen-7-yl] 2-bromobenzoate
CID 44963584

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate?
The IUPAC name of ethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate (CID 1383024) is ethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate.
What is the SMILES notation for ethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate?
The canonical SMILES for ethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate is CCOC(=O)[C@H](C)Oc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1.
What is the InChIKey of ethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate?
The InChIKey is DSOHJAJZRPVFOK-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17ClO5/c1-3-24-19(22)12(2)25-16-9-6-14-10-17(20(23)26-18(14)11-16)13-4-7-15(21)8-5-13/h4-12H,3H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate?
ethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate has a molecular weight of 372.80 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate is sourced from PubChem (CID 1383024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).