ethyl 4-[(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate

C25H18Cl2O5 — CID 21001647

IUPACethyl 4-[(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COc2c(-c3ccccc3)oc3c(Cl)cc(Cl)cc3c2=O)cc1
InChIInChI=1S/C25H18Cl2O5/c1-2-30-25(29)17-10-8-15(9-11-17)14-31-24-21(28)19-12-18(26)13-20(27)23(19)32-22(24)16-6-4-3-5-7-16/h3-13H,2,14H2,1H3
InChIKeyASQPKYJONZIFJI-UHFFFAOYSA-N
MW469.32 g/mol
LogP6.52
Rot. Bonds6

About ethyl 4-[(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate

ethyl 4-[(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate (PubChem CID 21001647) has the molecular formula C25H18Cl2O5 and a molecular weight of 469.32 g/mol. Its IUPAC name is ethyl 4-[(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate
PubChem CID21001647
Molecular FormulaC25H18Cl2O5
Molecular Weight469.32 g/mol
Exact Mass468.05
IUPAC Nameethyl 4-[(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COc2c(-c3ccccc3)oc3c(Cl)cc(Cl)cc3c2=O)cc1
InChIInChI=1S/C25H18Cl2O5/c1-2-30-25(29)17-10-8-15(9-11-17)14-31-24-21(28)19-12-18(26)13-20(27)23(19)32-22(24)16-6-4-3-5-7-16/h3-13H,2,14H2,1H3
InChIKeyASQPKYJONZIFJI-UHFFFAOYSA-N
XLogP6.52
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.32
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate 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

6,8-dichloro-3-[(3-methylphenyl)methoxy]-2-phenylchromen-4-one
CID 7747823
2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetic acid
CID 7747825
6,8-dichloro-3-[(3-chlorophenyl)methoxy]-2-(4-methylphenyl)chromen-4-one
CID 21001716
(2R)-2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxypropanoic acid
CID 7747832
methyl 3-[[2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetyl]amino]benzoate
CID 21001683
N-(2-chlorophenyl)-2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetamide
CID 21001674
(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-methoxybenzoate
CID 21001633
6-chloro-3-[(4-chlorophenyl)methoxy]-7-methyl-2-phenylchromen-4-one
CID 7747603
6,8-dichloro-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(4-methylphenyl)chromen-4-one
CID 21001729
(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 2-oxochromene-3-carboxylate
CID 21001638
6,8-dichloro-2-(4-methylphenyl)-3-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-4-one
CID 21001730
methyl 4-[[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl]oxymethyl]benzoate
CID 21001172

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate?
The IUPAC name of ethyl 4-[(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate (CID 21001647) is ethyl 4-[(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate.
What is the SMILES notation for ethyl 4-[(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate?
The canonical SMILES for ethyl 4-[(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate is CCOC(=O)c1ccc(COc2c(-c3ccccc3)oc3c(Cl)cc(Cl)cc3c2=O)cc1.
What is the InChIKey of ethyl 4-[(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate?
The InChIKey is ASQPKYJONZIFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2O5/c1-2-30-25(29)17-10-8-15(9-11-17)14-31-24-21(28)19-12-18(26)13-20(27)23(19)32-22(24)16-6-4-3-5-7-16/h3-13H,2,14H2,1H3.
What are the key properties of ethyl 4-[(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate?
ethyl 4-[(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate has a molecular weight of 469.32 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate is sourced from PubChem (CID 21001647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).