[6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 2-(2,4-dichlorophenoxy)propanoate

C25H16Cl4O5 — CID 21001547

IUPAC[6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 2-(2,4-dichlorophenoxy)propanoate
SMILESCc1cc2oc(-c3ccccc3Cl)c(OC(=O)C(C)Oc3ccc(Cl)cc3Cl)c(=O)c2cc1Cl
InChIInChI=1S/C25H16Cl4O5/c1-12-9-21-16(11-18(12)28)22(30)24(23(33-21)15-5-3-4-6-17(15)27)34-25(31)13(2)32-20-8-7-14(26)10-19(20)29/h3-11,13H,1-2H3
InChIKeySJCQKLHMTXAMJT-UHFFFAOYSA-N
MW538.21 g/mol
LogP7.75
Rot. Bonds5

About [6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 2-(2,4-dichlorophenoxy)propanoate

[6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 2-(2,4-dichlorophenoxy)propanoate (PubChem CID 21001547) has the molecular formula C25H16Cl4O5 and a molecular weight of 538.21 g/mol. Its IUPAC name is [6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name[6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 2-(2,4-dichlorophenoxy)propanoate
PubChem CID21001547
Molecular FormulaC25H16Cl4O5
Molecular Weight538.21 g/mol
Exact Mass535.98
IUPAC Name[6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 2-(2,4-dichlorophenoxy)propanoate
SMILESCc1cc2oc(-c3ccccc3Cl)c(OC(=O)C(C)Oc3ccc(Cl)cc3Cl)c(=O)c2cc1Cl
InChIInChI=1S/C25H16Cl4O5/c1-12-9-21-16(11-18(12)28)22(30)24(23(33-21)15-5-3-4-6-17(15)27)34-25(31)13(2)32-20-8-7-14(26)10-19(20)29/h3-11,13H,1-2H3
InChIKeySJCQKLHMTXAMJT-UHFFFAOYSA-N
XLogP7.75
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.21
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 2-(2,4-dichlorophenoxy)propanoate with MolForge

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Related Compounds

2-[6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2,6-diethylphenyl)propanamide
CID 21001305
[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(2,4-dichlorophenoxy)propanoate
CID 5198197
[6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 2-oxochromene-3-carboxylate
CID 21001559
(2-phenylphenyl) 2-(2,4-dichlorophenoxy)propanoate
CID 5132918
2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2-chlorophenyl)propanamide
CID 21001457
[2-(2-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl] furan-2-carboxylate
CID 7742643
ethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate
CID 7747648
2-[2-(2-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide
CID 7742654
ethyl 2-[2-(2-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate
CID 7742658
[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 21001603
(2-nitrophenyl) (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 1013718
5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid
CID 54855091

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 2-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of [6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 2-(2,4-dichlorophenoxy)propanoate (CID 21001547) is [6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 2-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for [6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 2-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for [6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 2-(2,4-dichlorophenoxy)propanoate is Cc1cc2oc(-c3ccccc3Cl)c(OC(=O)C(C)Oc3ccc(Cl)cc3Cl)c(=O)c2cc1Cl.
What is the InChIKey of [6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 2-(2,4-dichlorophenoxy)propanoate?
The InChIKey is SJCQKLHMTXAMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl4O5/c1-12-9-21-16(11-18(12)28)22(30)24(23(33-21)15-5-3-4-6-17(15)27)34-25(31)13(2)32-20-8-7-14(26)10-19(20)29/h3-11,13H,1-2H3.
What are the key properties of [6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 2-(2,4-dichlorophenoxy)propanoate?
[6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 2-(2,4-dichlorophenoxy)propanoate has a molecular weight of 538.21 g/mol, XLogP of 7.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-(2-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 2-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 21001547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).