ethyl 4-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]benzoate

C28H24ClNO6 — CID 21001065

IUPACethyl 4-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2c(-c3ccc(C)cc3)oc3cc(C)c(Cl)cc3c2=O)cc1
InChIInChI=1S/C28H24ClNO6/c1-4-34-28(33)19-9-11-20(12-10-19)30-24(31)15-35-27-25(32)21-14-22(29)17(3)13-23(21)36-26(27)18-7-5-16(2)6-8-18/h5-14H,4,15H2,1-3H3,(H,30,31)
InChIKeyZXFNRCSASNVDPZ-UHFFFAOYSA-N
MW505.95 g/mol
LogP5.92
Rot. Bonds7

About ethyl 4-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]benzoate

ethyl 4-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]benzoate (PubChem CID 21001065) has the molecular formula C28H24ClNO6 and a molecular weight of 505.95 g/mol. Its IUPAC name is ethyl 4-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]benzoate
PubChem CID21001065
Molecular FormulaC28H24ClNO6
Molecular Weight505.95 g/mol
Exact Mass505.13
IUPAC Nameethyl 4-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2c(-c3ccc(C)cc3)oc3cc(C)c(Cl)cc3c2=O)cc1
InChIInChI=1S/C28H24ClNO6/c1-4-34-28(33)19-9-11-20(12-10-19)30-24(31)15-35-27-25(32)21-14-22(29)17(3)13-23(21)36-26(27)18-7-5-16(2)6-8-18/h5-14H,4,15H2,1-3H3,(H,30,31)
InChIKeyZXFNRCSASNVDPZ-UHFFFAOYSA-N
XLogP5.92
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.95
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxyacetyl]amino]benzoate
CID 21001206
2-[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 21001390
2-(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl)oxy-N-(4-fluorophenyl)acetamide
CID 21000983
N-(3,5-dichlorophenyl)-2-[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 20999510
2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chloro-2-methylphenyl)acetamide
CID 21001051
2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2,5-dimethylphenyl)acetamide
CID 21001210
N-(3-acetylphenyl)-2-(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl)oxyacetamide
CID 21000991
2-[2-(4-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-fluorophenyl)acetamide
CID 20999730
methyl 2-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 21001090
ethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate
CID 7747648
methyl 4-[[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl]oxymethyl]benzoate
CID 21001172
[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001526

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]benzoate (CID 21001065) is ethyl 4-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2c(-c3ccc(C)cc3)oc3cc(C)c(Cl)cc3c2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]benzoate?
The InChIKey is ZXFNRCSASNVDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO6/c1-4-34-28(33)19-9-11-20(12-10-19)30-24(31)15-35-27-25(32)21-14-22(29)17(3)13-23(21)36-26(27)18-7-5-16(2)6-8-18/h5-14H,4,15H2,1-3H3,(H,30,31).
What are the key properties of ethyl 4-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]benzoate?
ethyl 4-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]benzoate has a molecular weight of 505.95 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 21001065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).