4-[(6-cyano-4-methoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid;methyl 6-cyano-7-[4-[(3,4-dichlorophenyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

C44H33Cl2N3O11 — CID 158338462

IUPAC4-[(6-cyano-4-methoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid;methyl 6-cyano-7-[4-[(3,4-dichlorophenyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)Nc4ccc(Cl)c(Cl)c4)cc3)c(C#N)cc21.COC(=O)C1CCOc2cc(Oc3ccc(C(=O)O)cc3)c(C#N)cc21
InChIInChI=1S/C25H18Cl2N2O5.C19H15NO6/c1-32-25(31)18-8-9-33-23-12-22(15(13-28)10-19(18)23)34-17-5-2-14(3-6-17)24(30)29-16-4-7-20(26)21(27)11-16;1-24-19(23)14-6-7-25-17-9-16(12(10-20)8-15(14)17)26-13-4-2-11(3-5-13)18(21)22/h2-7,10-12,18H,8-9H2,1H3,(H,29,30);2-5,8-9,14H,6-7H2,1H3,(H,21,22)
InChIKeyGQWKCIFCDPIROV-UHFFFAOYSA-N
MW850.66 g/mol
LogP9.04
Rot. Bonds9

About 4-[(6-cyano-4-methoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid;methyl 6-cyano-7-[4-[(3,4-dichlorophenyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

4-[(6-cyano-4-methoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid;methyl 6-cyano-7-[4-[(3,4-dichlorophenyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 158338462) has the molecular formula C44H33Cl2N3O11 and a molecular weight of 850.66 g/mol. Its IUPAC name is 4-[(6-cyano-4-methoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid;methyl 6-cyano-7-[4-[(3,4-dichlorophenyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Name4-[(6-cyano-4-methoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid;methyl 6-cyano-7-[4-[(3,4-dichlorophenyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID158338462
Molecular FormulaC44H33Cl2N3O11
Molecular Weight850.66 g/mol
Exact Mass849.15
IUPAC Name4-[(6-cyano-4-methoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid;methyl 6-cyano-7-[4-[(3,4-dichlorophenyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)Nc4ccc(Cl)c(Cl)c4)cc3)c(C#N)cc21.COC(=O)C1CCOc2cc(Oc3ccc(C(=O)O)cc3)c(C#N)cc21
InChIInChI=1S/C25H18Cl2N2O5.C19H15NO6/c1-32-25(31)18-8-9-33-23-12-22(15(13-28)10-19(18)23)34-17-5-2-14(3-6-17)24(30)29-16-4-7-20(26)21(27)11-16;1-24-19(23)14-6-7-25-17-9-16(12(10-20)8-15(14)17)26-13-4-2-11(3-5-13)18(21)22/h2-7,10-12,18H,8-9H2,1H3,(H,29,30);2-5,8-9,14H,6-7H2,1H3,(H,21,22)
InChIKeyGQWKCIFCDPIROV-UHFFFAOYSA-N
XLogP9.04
TPSA203.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.66
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[(6-cyano-4-methoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid;methyl 6-cyano-7-[4-[(3,4-dichlorophenyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate with MolForge

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Related Compounds

methyl 6-cyano-7-[4-[[4-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080537
methyl 6-cyano-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67287730
6-cyano-7-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080352
6-cyano-7-[4-[[6-(fluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 90291322
methyl 6-cyano-7-[4-(2,3-dihydro-1H-inden-2-ylmethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67167121
6-cyano-7-[4-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid;hydrochloride
CID 44599584
6-cyano-7-[4-[(8-methoxyquinolin-3-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287399
7-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 46701500
6-cyano-7-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 87339671
7-[4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 87339587
4-[[6-cyano-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide
CID 89121438
[6-cyano-7-[4-[[3-(3-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90339906

Frequently Asked Questions

What is the IUPAC name of 4-[(6-cyano-4-methoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid;methyl 6-cyano-7-[4-[(3,4-dichlorophenyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of 4-[(6-cyano-4-methoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid;methyl 6-cyano-7-[4-[(3,4-dichlorophenyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 158338462) is 4-[(6-cyano-4-methoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid;methyl 6-cyano-7-[4-[(3,4-dichlorophenyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for 4-[(6-cyano-4-methoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid;methyl 6-cyano-7-[4-[(3,4-dichlorophenyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for 4-[(6-cyano-4-methoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid;methyl 6-cyano-7-[4-[(3,4-dichlorophenyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is COC(=O)C1CCOc2cc(Oc3ccc(C(=O)Nc4ccc(Cl)c(Cl)c4)cc3)c(C#N)cc21.COC(=O)C1CCOc2cc(Oc3ccc(C(=O)O)cc3)c(C#N)cc21.
What is the InChIKey of 4-[(6-cyano-4-methoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid;methyl 6-cyano-7-[4-[(3,4-dichlorophenyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is GQWKCIFCDPIROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O5.C19H15NO6/c1-32-25(31)18-8-9-33-23-12-22(15(13-28)10-19(18)23)34-17-5-2-14(3-6-17)24(30)29-16-4-7-20(26)21(27)11-16;1-24-19(23)14-6-7-25-17-9-16(12(10-20)8-15(14)17)26-13-4-2-11(3-5-13)18(21)22/h2-7,10-12,18H,8-9H2,1H3,(H,29,30);2-5,8-9,14H,6-7H2,1H3,(H,21,22).
What are the key properties of 4-[(6-cyano-4-methoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid;methyl 6-cyano-7-[4-[(3,4-dichlorophenyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
4-[(6-cyano-4-methoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid;methyl 6-cyano-7-[4-[(3,4-dichlorophenyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 850.66 g/mol, XLogP of 9.04, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-cyano-4-methoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid;methyl 6-cyano-7-[4-[(3,4-dichlorophenyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 158338462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).