2-methoxyethyl 3-[4-methyl-2-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]oxychromen-6-yl]propanoate

C24H19F5O8 — CID 95397912

IUPAC2-methoxyethyl 3-[4-methyl-2-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]oxychromen-6-yl]propanoate
SMILESCOCCOC(=O)CCc1cc2c(C)cc(=O)oc2cc1OC(=O)COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H19F5O8/c1-11-7-17(31)37-15-9-14(12(8-13(11)15)3-4-16(30)34-6-5-33-2)36-18(32)10-35-24-22(28)20(26)19(25)21(27)23(24)29/h7-9H,3-6,10H2,1-2H3
InChIKeyNIQYSNKXSVTNEM-UHFFFAOYSA-N
MW530.40 g/mol
LogP3.90
Rot. Bonds10

About 2-methoxyethyl 3-[4-methyl-2-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]oxychromen-6-yl]propanoate

2-methoxyethyl 3-[4-methyl-2-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]oxychromen-6-yl]propanoate (PubChem CID 95397912) has the molecular formula C24H19F5O8 and a molecular weight of 530.40 g/mol. Its IUPAC name is 2-methoxyethyl 3-[4-methyl-2-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]oxychromen-6-yl]propanoate.

Molecular Properties

Compound Name2-methoxyethyl 3-[4-methyl-2-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]oxychromen-6-yl]propanoate
PubChem CID95397912
Molecular FormulaC24H19F5O8
Molecular Weight530.40 g/mol
Exact Mass530.10
IUPAC Name2-methoxyethyl 3-[4-methyl-2-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]oxychromen-6-yl]propanoate
SMILESCOCCOC(=O)CCc1cc2c(C)cc(=O)oc2cc1OC(=O)COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H19F5O8/c1-11-7-17(31)37-15-9-14(12(8-13(11)15)3-4-16(30)34-6-5-33-2)36-18(32)10-35-24-22(28)20(26)19(25)21(27)23(24)29/h7-9H,3-6,10H2,1-2H3
InChIKeyNIQYSNKXSVTNEM-UHFFFAOYSA-N
XLogP3.90
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-methoxyethyl 3-[4-methyl-2-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]oxychromen-6-yl]propanoate 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

(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(2-phenoxyethoxy)acetate
CID 55757164
2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 794317
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
N-[(3-fluorophenyl)methyl]-3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamide
CID 71946834
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(3,4-dimethoxyphenyl)acetate
CID 55380662
methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanoylamino]-3-phenylpropanoate
CID 56723795
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate
CID 21180115
(6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate
CID 125495360
(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9097338
6-ethyl-4-methyl-7-pentoxychromen-2-one
CID 86046228
(4-methyl-2-oxochromen-7-yl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate
CID 7961684
4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 20990338

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[4-methyl-2-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]oxychromen-6-yl]propanoate?
The IUPAC name of 2-methoxyethyl 3-[4-methyl-2-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]oxychromen-6-yl]propanoate (CID 95397912) is 2-methoxyethyl 3-[4-methyl-2-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]oxychromen-6-yl]propanoate.
What is the SMILES notation for 2-methoxyethyl 3-[4-methyl-2-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]oxychromen-6-yl]propanoate?
The canonical SMILES for 2-methoxyethyl 3-[4-methyl-2-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]oxychromen-6-yl]propanoate is COCCOC(=O)CCc1cc2c(C)cc(=O)oc2cc1OC(=O)COc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-methoxyethyl 3-[4-methyl-2-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]oxychromen-6-yl]propanoate?
The InChIKey is NIQYSNKXSVTNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5O8/c1-11-7-17(31)37-15-9-14(12(8-13(11)15)3-4-16(30)34-6-5-33-2)36-18(32)10-35-24-22(28)20(26)19(25)21(27)23(24)29/h7-9H,3-6,10H2,1-2H3.
What are the key properties of 2-methoxyethyl 3-[4-methyl-2-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]oxychromen-6-yl]propanoate?
2-methoxyethyl 3-[4-methyl-2-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]oxychromen-6-yl]propanoate has a molecular weight of 530.40 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-[4-methyl-2-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]oxychromen-6-yl]propanoate is sourced from PubChem (CID 95397912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).