methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylate

C28H25ClN2O5 — CID 67080595

IUPACmethyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3C)c(C#N)cc21
InChIInChI=1S/C28H25ClN2O5/c1-17-13-19(27(32)31-11-9-18-3-6-21(29)7-4-18)5-8-24(17)36-25-15-26-23(14-20(25)16-30)22(10-12-35-26)28(33)34-2/h3-8,13-15,22H,9-12H2,1-2H3,(H,31,32)
InChIKeyIJBNCPOZFBCTOE-UHFFFAOYSA-N
MW504.97 g/mol
LogP5.32
Rot. Bonds7

About methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylate

methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 67080595) has the molecular formula C28H25ClN2O5 and a molecular weight of 504.97 g/mol. Its IUPAC name is methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID67080595
Molecular FormulaC28H25ClN2O5
Molecular Weight504.97 g/mol
Exact Mass504.15
IUPAC Namemethyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3C)c(C#N)cc21
InChIInChI=1S/C28H25ClN2O5/c1-17-13-19(27(32)31-11-9-18-3-6-21(29)7-4-18)5-8-24(17)36-25-15-26-23(14-20(25)16-30)22(10-12-35-26)28(33)34-2/h3-8,13-15,22H,9-12H2,1-2H3,(H,31,32)
InChIKeyIJBNCPOZFBCTOE-UHFFFAOYSA-N
XLogP5.32
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylate 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-chloro-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44601356
methyl 6-cyano-7-[4-(2,3-dihydro-1H-inden-2-ylmethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67167121
methyl 6-cyano-7-[4-[[4-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080537
6-chloro-7-[4-[2-(4-methylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599100
6-cyano-7-[4-[2-(5,6-dihydronaphthalen-2-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 126710136
6-chloro-7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44600871
6-chloro-7-[4-(2-phenylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599261
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
2-chloro-7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-nitrophenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 152558378
6-cyano-7-[2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287160
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
ethyl 6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080996

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylate (CID 67080595) is methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylate is COC(=O)C1CCOc2cc(Oc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3C)c(C#N)cc21.
What is the InChIKey of methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is IJBNCPOZFBCTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O5/c1-17-13-19(27(32)31-11-9-18-3-6-21(29)7-4-18)5-8-24(17)36-25-15-26-23(14-20(25)16-30)22(10-12-35-26)28(33)34-2/h3-8,13-15,22H,9-12H2,1-2H3,(H,31,32).
What are the key properties of methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylate?
methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 504.97 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 67080595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).