(2-methyl-4-oxo-3-phenylchromen-7-yl) 2-(2,3,4,5,6-pentafluorophenoxy)propanoate

C25H15F5O5 — CID 110274110

IUPAC(2-methyl-4-oxo-3-phenylchromen-7-yl) 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
SMILESCc1oc2cc(OC(=O)C(C)Oc3c(F)c(F)c(F)c(F)c3F)ccc2c(=O)c1-c1ccccc1
InChIInChI=1S/C25H15F5O5/c1-11-17(13-6-4-3-5-7-13)23(31)15-9-8-14(10-16(15)33-11)35-25(32)12(2)34-24-21(29)19(27)18(26)20(28)22(24)30/h3-10,12H,1-2H3
InChIKeyMTGNESAZBKUBJM-UHFFFAOYSA-N
MW490.38 g/mol
LogP5.84
Rot. Bonds5

About (2-methyl-4-oxo-3-phenylchromen-7-yl) 2-(2,3,4,5,6-pentafluorophenoxy)propanoate

(2-methyl-4-oxo-3-phenylchromen-7-yl) 2-(2,3,4,5,6-pentafluorophenoxy)propanoate (PubChem CID 110274110) has the molecular formula C25H15F5O5 and a molecular weight of 490.38 g/mol. Its IUPAC name is (2-methyl-4-oxo-3-phenylchromen-7-yl) 2-(2,3,4,5,6-pentafluorophenoxy)propanoate.

Molecular Properties

Compound Name(2-methyl-4-oxo-3-phenylchromen-7-yl) 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
PubChem CID110274110
Molecular FormulaC25H15F5O5
Molecular Weight490.38 g/mol
Exact Mass490.08
IUPAC Name(2-methyl-4-oxo-3-phenylchromen-7-yl) 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
SMILESCc1oc2cc(OC(=O)C(C)Oc3c(F)c(F)c(F)c(F)c3F)ccc2c(=O)c1-c1ccccc1
InChIInChI=1S/C25H15F5O5/c1-11-17(13-6-4-3-5-7-13)23(31)15-9-8-14(10-16(15)33-11)35-25(32)12(2)34-24-21(29)19(27)18(26)20(28)22(24)30/h3-10,12H,1-2H3
InChIKeyMTGNESAZBKUBJM-UHFFFAOYSA-N
XLogP5.84
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.38
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-methyl-4-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)propanoyloxy]chromen-3-yl]oxybenzoate
CID 110274143
[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2-amino-3-methylbutanoate;hydrochloride
CID 16957497
[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate
CID 110274423
[(2R)-1-[3-(3-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-3-methyl-1-oxopentan-2-yl]azanium chloride
CID 44659877
[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 92851476
(2S)-N-(4-acetylphenyl)-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxypropanamide
CID 26216457
2-methyl-7-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxy-3-phenylchromen-4-one
CID 25351989
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate
CID 4202898
(2-methyl-4-oxo-3-phenylchromen-7-yl) N-(3,4-dichlorophenyl)carbamate
CID 3970988
2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-phenylacetamide
CID 7714067
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2014694
ethyl (2R)-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanoate
CID 981923

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxo-3-phenylchromen-7-yl) 2-(2,3,4,5,6-pentafluorophenoxy)propanoate?
The IUPAC name of (2-methyl-4-oxo-3-phenylchromen-7-yl) 2-(2,3,4,5,6-pentafluorophenoxy)propanoate (CID 110274110) is (2-methyl-4-oxo-3-phenylchromen-7-yl) 2-(2,3,4,5,6-pentafluorophenoxy)propanoate.
What is the SMILES notation for (2-methyl-4-oxo-3-phenylchromen-7-yl) 2-(2,3,4,5,6-pentafluorophenoxy)propanoate?
The canonical SMILES for (2-methyl-4-oxo-3-phenylchromen-7-yl) 2-(2,3,4,5,6-pentafluorophenoxy)propanoate is Cc1oc2cc(OC(=O)C(C)Oc3c(F)c(F)c(F)c(F)c3F)ccc2c(=O)c1-c1ccccc1.
What is the InChIKey of (2-methyl-4-oxo-3-phenylchromen-7-yl) 2-(2,3,4,5,6-pentafluorophenoxy)propanoate?
The InChIKey is MTGNESAZBKUBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F5O5/c1-11-17(13-6-4-3-5-7-13)23(31)15-9-8-14(10-16(15)33-11)35-25(32)12(2)34-24-21(29)19(27)18(26)20(28)22(24)30/h3-10,12H,1-2H3.
What are the key properties of (2-methyl-4-oxo-3-phenylchromen-7-yl) 2-(2,3,4,5,6-pentafluorophenoxy)propanoate?
(2-methyl-4-oxo-3-phenylchromen-7-yl) 2-(2,3,4,5,6-pentafluorophenoxy)propanoate has a molecular weight of 490.38 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxo-3-phenylchromen-7-yl) 2-(2,3,4,5,6-pentafluorophenoxy)propanoate is sourced from PubChem (CID 110274110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).