propyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-2-methyl-4-oxochromen-3-yl]oxybenzoate

C27H22ClFO6 — CID 2009831

IUPACpropyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-2-methyl-4-oxochromen-3-yl]oxybenzoate
SMILESCCCOC(=O)c1ccc(Oc2c(C)oc3cc(OCc4ccc(F)cc4Cl)ccc3c2=O)cc1
InChIInChI=1S/C27H22ClFO6/c1-3-12-32-27(31)17-5-8-20(9-6-17)35-26-16(2)34-24-14-21(10-11-22(24)25(26)30)33-15-18-4-7-19(29)13-23(18)28/h4-11,13-14H,3,12,15H2,1-2H3
InChIKeyWOHOCDKNIGAHGU-UHFFFAOYSA-N
MW496.92 g/mol
LogP6.83
Rot. Bonds8

About propyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-2-methyl-4-oxochromen-3-yl]oxybenzoate

propyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-2-methyl-4-oxochromen-3-yl]oxybenzoate (PubChem CID 2009831) has the molecular formula C27H22ClFO6 and a molecular weight of 496.92 g/mol. Its IUPAC name is propyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-2-methyl-4-oxochromen-3-yl]oxybenzoate.

Molecular Properties

Compound Namepropyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-2-methyl-4-oxochromen-3-yl]oxybenzoate
PubChem CID2009831
Molecular FormulaC27H22ClFO6
Molecular Weight496.92 g/mol
Exact Mass496.11
IUPAC Namepropyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-2-methyl-4-oxochromen-3-yl]oxybenzoate
SMILESCCCOC(=O)c1ccc(Oc2c(C)oc3cc(OCc4ccc(F)cc4Cl)ccc3c2=O)cc1
InChIInChI=1S/C27H22ClFO6/c1-3-12-32-27(31)17-5-8-20(9-6-17)35-26-16(2)34-24-14-21(10-11-22(24)25(26)30)33-15-18-4-7-19(29)13-23(18)28/h4-11,13-14H,3,12,15H2,1-2H3
InChIKeyWOHOCDKNIGAHGU-UHFFFAOYSA-N
XLogP6.83
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.92
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-2-methyl-4-oxochromen-3-yl]oxybenzoate with MolForge

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Related Compounds

ethyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398773
7-[(2-chloro-4-fluorophenyl)methoxy]-3-(4-methoxyphenoxy)-2-methylchromen-4-one
CID 2018267
ethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2005277
ethyl 4-[2-methyl-7-[(4-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2000239
ethyl 4-[7-[(2-chlorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398590
[2-methyl-4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate
CID 95398357
7-[(2-chlorophenyl)methoxy]-2-methyl-3-phenoxychromen-4-one
CID 1109324
7-[(2,4-dichlorophenyl)methoxy]-6-ethyl-3-(4-fluorophenoxy)-2-methylchromen-4-one
CID 2423761
7-[(2-chloro-4-fluorophenyl)methoxy]-4-propylchromen-2-one
CID 886164
methyl 4-[(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxymethyl]benzoate
CID 1286937
propyl 4-[7-[(2-chloro-6-fluorophenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2031724
4-[7-(carboxymethoxy)-2-methyl-4-oxochromen-3-yl]oxybenzoic acid
CID 2322568

Frequently Asked Questions

What is the IUPAC name of propyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-2-methyl-4-oxochromen-3-yl]oxybenzoate?
The IUPAC name of propyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-2-methyl-4-oxochromen-3-yl]oxybenzoate (CID 2009831) is propyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-2-methyl-4-oxochromen-3-yl]oxybenzoate.
What is the SMILES notation for propyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-2-methyl-4-oxochromen-3-yl]oxybenzoate?
The canonical SMILES for propyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-2-methyl-4-oxochromen-3-yl]oxybenzoate is CCCOC(=O)c1ccc(Oc2c(C)oc3cc(OCc4ccc(F)cc4Cl)ccc3c2=O)cc1.
What is the InChIKey of propyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-2-methyl-4-oxochromen-3-yl]oxybenzoate?
The InChIKey is WOHOCDKNIGAHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFO6/c1-3-12-32-27(31)17-5-8-20(9-6-17)35-26-16(2)34-24-14-21(10-11-22(24)25(26)30)33-15-18-4-7-19(29)13-23(18)28/h4-11,13-14H,3,12,15H2,1-2H3.
What are the key properties of propyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-2-methyl-4-oxochromen-3-yl]oxybenzoate?
propyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-2-methyl-4-oxochromen-3-yl]oxybenzoate has a molecular weight of 496.92 g/mol, XLogP of 6.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-2-methyl-4-oxochromen-3-yl]oxybenzoate is sourced from PubChem (CID 2009831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).