methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-cyano-4-methyl-2,3-dihydrochromene-4-carboxylate;methyl 6-cyano-7-fluoro-4-methyl-2,3-dihydrochromene-4-carboxylate

C41H37ClFN3O8 — CID 159382498

IUPACmethyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-cyano-4-methyl-2,3-dihydrochromene-4-carboxylate;methyl 6-cyano-7-fluoro-4-methyl-2,3-dihydrochromene-4-carboxylate
SMILESCOC(=O)C1(C)CCOc2cc(F)c(C#N)cc21.COC(=O)C1(C)CCOc2cc(Oc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3)c(C#N)cc21
InChIInChI=1S/C28H25ClN2O5.C13H12FNO3/c1-28(27(33)34-2)12-14-35-25-16-24(20(17-30)15-23(25)28)36-22-9-5-19(6-10-22)26(32)31-13-11-18-3-7-21(29)8-4-18;1-13(12(16)17-2)3-4-18-11-6-10(14)8(7-15)5-9(11)13/h3-10,15-16H,11-14H2,1-2H3,(H,31,32);5-6H,3-4H2,1-2H3
InChIKeyLLCBCRSZXGWEQG-UHFFFAOYSA-N
MW754.21 g/mol
LogP7.10
Rot. Bonds8

About methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-cyano-4-methyl-2,3-dihydrochromene-4-carboxylate;methyl 6-cyano-7-fluoro-4-methyl-2,3-dihydrochromene-4-carboxylate

methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-cyano-4-methyl-2,3-dihydrochromene-4-carboxylate;methyl 6-cyano-7-fluoro-4-methyl-2,3-dihydrochromene-4-carboxylate (PubChem CID 159382498) has the molecular formula C41H37ClFN3O8 and a molecular weight of 754.21 g/mol. Its IUPAC name is methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-cyano-4-methyl-2,3-dihydrochromene-4-carboxylate;methyl 6-cyano-7-fluoro-4-methyl-2,3-dihydrochromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-cyano-4-methyl-2,3-dihydrochromene-4-carboxylate;methyl 6-cyano-7-fluoro-4-methyl-2,3-dihydrochromene-4-carboxylate
PubChem CID159382498
Molecular FormulaC41H37ClFN3O8
Molecular Weight754.21 g/mol
Exact Mass753.23
IUPAC Namemethyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-cyano-4-methyl-2,3-dihydrochromene-4-carboxylate;methyl 6-cyano-7-fluoro-4-methyl-2,3-dihydrochromene-4-carboxylate
SMILESCOC(=O)C1(C)CCOc2cc(F)c(C#N)cc21.COC(=O)C1(C)CCOc2cc(Oc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3)c(C#N)cc21
InChIInChI=1S/C28H25ClN2O5.C13H12FNO3/c1-28(27(33)34-2)12-14-35-25-16-24(20(17-30)15-23(25)28)36-22-9-5-19(6-10-22)26(32)31-13-11-18-3-7-21(29)8-4-18;1-13(12(16)17-2)3-4-18-11-6-10(14)8(7-15)5-9(11)13/h3-10,15-16H,11-14H2,1-2H3,(H,31,32);5-6H,3-4H2,1-2H3
InChIKeyLLCBCRSZXGWEQG-UHFFFAOYSA-N
XLogP7.10
TPSA156.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.21
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-cyano-4-methyl-2,3-dihydrochromene-4-carboxylate;methyl 6-cyano-7-fluoro-4-methyl-2,3-dihydrochromene-4-carboxylate with MolForge

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Related Compounds

2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]-2-fluoroacetic acid
CID 59403165
methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080595
butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]acetate
CID 86669063
2-[3-cyano-4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid
CID 59403193
6-cyano-7-[4-[2-(5,6-dihydronaphthalen-2-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 126710136
N-[2-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 737426
[6-chloro-7-[4-[2-(4-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90340047
methyl 2-[4-[2-[(4-cyanobenzoyl)amino]ethyl]phenoxy]acetate
CID 10315069
6-chloro-7-[4-[2-(4-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599100
N-[2-(4-chlorophenyl)ethyl]-4-(difluoromethoxy)benzamide
CID 27646459
4-amino-N-[2-(4-chlorophenyl)ethyl]-3-methoxybenzamide
CID 104782528
6-chloro-7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44600871

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-cyano-4-methyl-2,3-dihydrochromene-4-carboxylate;methyl 6-cyano-7-fluoro-4-methyl-2,3-dihydrochromene-4-carboxylate?
The IUPAC name of methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-cyano-4-methyl-2,3-dihydrochromene-4-carboxylate;methyl 6-cyano-7-fluoro-4-methyl-2,3-dihydrochromene-4-carboxylate (CID 159382498) is methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-cyano-4-methyl-2,3-dihydrochromene-4-carboxylate;methyl 6-cyano-7-fluoro-4-methyl-2,3-dihydrochromene-4-carboxylate.
What is the SMILES notation for methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-cyano-4-methyl-2,3-dihydrochromene-4-carboxylate;methyl 6-cyano-7-fluoro-4-methyl-2,3-dihydrochromene-4-carboxylate?
The canonical SMILES for methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-cyano-4-methyl-2,3-dihydrochromene-4-carboxylate;methyl 6-cyano-7-fluoro-4-methyl-2,3-dihydrochromene-4-carboxylate is COC(=O)C1(C)CCOc2cc(F)c(C#N)cc21.COC(=O)C1(C)CCOc2cc(Oc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3)c(C#N)cc21.
What is the InChIKey of methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-cyano-4-methyl-2,3-dihydrochromene-4-carboxylate;methyl 6-cyano-7-fluoro-4-methyl-2,3-dihydrochromene-4-carboxylate?
The InChIKey is LLCBCRSZXGWEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O5.C13H12FNO3/c1-28(27(33)34-2)12-14-35-25-16-24(20(17-30)15-23(25)28)36-22-9-5-19(6-10-22)26(32)31-13-11-18-3-7-21(29)8-4-18;1-13(12(16)17-2)3-4-18-11-6-10(14)8(7-15)5-9(11)13/h3-10,15-16H,11-14H2,1-2H3,(H,31,32);5-6H,3-4H2,1-2H3.
What are the key properties of methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-cyano-4-methyl-2,3-dihydrochromene-4-carboxylate;methyl 6-cyano-7-fluoro-4-methyl-2,3-dihydrochromene-4-carboxylate?
methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-cyano-4-methyl-2,3-dihydrochromene-4-carboxylate;methyl 6-cyano-7-fluoro-4-methyl-2,3-dihydrochromene-4-carboxylate has a molecular weight of 754.21 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-cyano-4-methyl-2,3-dihydrochromene-4-carboxylate;methyl 6-cyano-7-fluoro-4-methyl-2,3-dihydrochromene-4-carboxylate is sourced from PubChem (CID 159382498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).