ethane;ethyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]amino]propanoate

C22H23ClFNO4 — CID 167498946

IUPACethane;ethyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]amino]propanoate
SMILESCC.CCOC(=O)C(C)Nc1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1
InChIInChI=1S/C20H17ClFNO4.C2H6/c1-3-26-20(25)11(2)23-13-5-7-15-16(10-19(24)27-18(15)9-13)14-6-4-12(22)8-17(14)21;1-2/h4-11,23H,3H2,1-2H3;1-2H3
InChIKeyDTGSFMPCZNOVPY-UHFFFAOYSA-N
MW419.88 g/mol
LogP5.64
Rot. Bonds5

About ethane;ethyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]amino]propanoate

ethane;ethyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]amino]propanoate (PubChem CID 167498946) has the molecular formula C22H23ClFNO4 and a molecular weight of 419.88 g/mol. Its IUPAC name is ethane;ethyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]amino]propanoate.

Molecular Properties

Compound Nameethane;ethyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]amino]propanoate
PubChem CID167498946
Molecular FormulaC22H23ClFNO4
Molecular Weight419.88 g/mol
Exact Mass419.13
IUPAC Nameethane;ethyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]amino]propanoate
SMILESCC.CCOC(=O)C(C)Nc1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1
InChIInChI=1S/C20H17ClFNO4.C2H6/c1-3-26-20(25)11(2)23-13-5-7-15-16(10-19(24)27-18(15)9-13)14-6-4-12(22)8-17(14)21;1-2/h4-11,23H,3H2,1-2H3;1-2H3
InChIKeyDTGSFMPCZNOVPY-UHFFFAOYSA-N
XLogP5.64
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.88
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoate
CID 167499008
methyl 4-(2-chloro-4-fluorophenyl)-2-oxochromene-7-carboxylate
CID 167498698
tert-butyl 2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoate
CID 167499180
ethyl 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxybutanoate
CID 170163816
(2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoic acid
CID 167498881
(2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide
CID 167498889
ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 138490773
N-[3-chloro-4-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide
CID 169209212
ethyl N-(2-oxo-4-phenylchromen-7-yl)carbamate
CID 154341354
2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]acetic acid
CID 176885523
1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 154634606
5-[[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]amino]pyridine-2-carboxylic acid
CID 175044948

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]amino]propanoate?
The IUPAC name of ethane;ethyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]amino]propanoate (CID 167498946) is ethane;ethyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]amino]propanoate.
What is the SMILES notation for ethane;ethyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]amino]propanoate?
The canonical SMILES for ethane;ethyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]amino]propanoate is CC.CCOC(=O)C(C)Nc1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1.
What is the InChIKey of ethane;ethyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]amino]propanoate?
The InChIKey is DTGSFMPCZNOVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO4.C2H6/c1-3-26-20(25)11(2)23-13-5-7-15-16(10-19(24)27-18(15)9-13)14-6-4-12(22)8-17(14)21;1-2/h4-11,23H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]amino]propanoate?
ethane;ethyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]amino]propanoate has a molecular weight of 419.88 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]amino]propanoate is sourced from PubChem (CID 167498946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).