methyl 6-cyano-7-[4-[[4-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

C32H26N2O5 — CID 67080537

IUPACmethyl 6-cyano-7-[4-[[4-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)Nc4ccc(-c5ccc(C)cc5)cc4)cc3)c(C#N)cc21
InChIInChI=1S/C32H26N2O5/c1-20-3-5-21(6-4-20)22-7-11-25(12-8-22)34-31(35)23-9-13-26(14-10-23)39-29-18-30-28(17-24(29)19-33)27(15-16-38-30)32(36)37-2/h3-14,17-18,27H,15-16H2,1-2H3,(H,34,35)
InChIKeyYGXPJIWLGRQPNY-UHFFFAOYSA-N
MW518.57 g/mol
LogP6.62
Rot. Bonds6

About methyl 6-cyano-7-[4-[[4-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

methyl 6-cyano-7-[4-[[4-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 67080537) has the molecular formula C32H26N2O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is methyl 6-cyano-7-[4-[[4-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-cyano-7-[4-[[4-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID67080537
Molecular FormulaC32H26N2O5
Molecular Weight518.57 g/mol
Exact Mass518.18
IUPAC Namemethyl 6-cyano-7-[4-[[4-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)Nc4ccc(-c5ccc(C)cc5)cc4)cc3)c(C#N)cc21
InChIInChI=1S/C32H26N2O5/c1-20-3-5-21(6-4-20)22-7-11-25(12-8-22)34-31(35)23-9-13-26(14-10-23)39-29-18-30-28(17-24(29)19-33)27(15-16-38-30)32(36)37-2/h3-14,17-18,27H,15-16H2,1-2H3,(H,34,35)
InChIKeyYGXPJIWLGRQPNY-UHFFFAOYSA-N
XLogP6.62
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-cyano-7-[4-[[4-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate with MolForge

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Related Compounds

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
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
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-[[6-(fluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 90291322
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-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 87339671
[6-cyano-7-[4-[[3-(3-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90339906
6-cyano-7-[4-[(8-methoxyquinolin-3-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287399
4-[[6-cyano-4-(1-hydroxyethenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide
CID 89121438
7-[4-[[4-fluoro-3-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 126710090
7-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 46701500

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-7-[4-[[4-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of methyl 6-cyano-7-[4-[[4-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 67080537) is methyl 6-cyano-7-[4-[[4-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for methyl 6-cyano-7-[4-[[4-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for methyl 6-cyano-7-[4-[[4-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is COC(=O)C1CCOc2cc(Oc3ccc(C(=O)Nc4ccc(-c5ccc(C)cc5)cc4)cc3)c(C#N)cc21.
What is the InChIKey of methyl 6-cyano-7-[4-[[4-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is YGXPJIWLGRQPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O5/c1-20-3-5-21(6-4-20)22-7-11-25(12-8-22)34-31(35)23-9-13-26(14-10-23)39-29-18-30-28(17-24(29)19-33)27(15-16-38-30)32(36)37-2/h3-14,17-18,27H,15-16H2,1-2H3,(H,34,35).
What are the key properties of methyl 6-cyano-7-[4-[[4-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
methyl 6-cyano-7-[4-[[4-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 518.57 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyano-7-[4-[[4-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 67080537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).