methyl 6-cyano-7-[4-(2,3-dihydro-1H-inden-2-ylmethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

C29H26N2O5 — CID 67167121

IUPACmethyl 6-cyano-7-[4-(2,3-dihydro-1H-inden-2-ylmethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)NCC4Cc5ccccc5C4)cc3)c(C#N)cc21
InChIInChI=1S/C29H26N2O5/c1-34-29(33)24-10-11-35-27-15-26(22(16-30)14-25(24)27)36-23-8-6-19(7-9-23)28(32)31-17-18-12-20-4-2-3-5-21(20)13-18/h2-9,14-15,18,24H,10-13,17H2,1H3,(H,31,32)
InChIKeyPSGLLTYHOBLFON-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.53
Rot. Bonds6

About methyl 6-cyano-7-[4-(2,3-dihydro-1H-inden-2-ylmethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

methyl 6-cyano-7-[4-(2,3-dihydro-1H-inden-2-ylmethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 67167121) has the molecular formula C29H26N2O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is methyl 6-cyano-7-[4-(2,3-dihydro-1H-inden-2-ylmethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-cyano-7-[4-(2,3-dihydro-1H-inden-2-ylmethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID67167121
Molecular FormulaC29H26N2O5
Molecular Weight482.54 g/mol
Exact Mass482.18
IUPAC Namemethyl 6-cyano-7-[4-(2,3-dihydro-1H-inden-2-ylmethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)NCC4Cc5ccccc5C4)cc3)c(C#N)cc21
InChIInChI=1S/C29H26N2O5/c1-34-29(33)24-10-11-35-27-15-26(22(16-30)14-25(24)27)36-23-8-6-19(7-9-23)28(32)31-17-18-12-20-4-2-3-5-21(20)13-18/h2-9,14-15,18,24H,10-13,17H2,1H3,(H,31,32)
InChIKeyPSGLLTYHOBLFON-UHFFFAOYSA-N
XLogP4.53
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-cyano-7-[4-(2,3-dihydro-1H-inden-2-ylmethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080892
methyl 6-cyano-7-[4-[[4-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080537
6-cyano-7-[4-[2,3-dihydro-1H-inden-2-yl(methyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080891
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
methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080595
6-cyano-7-[4-[2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244524
6-cyano-7-[4-[2-(5,6-dihydronaphthalen-2-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 126710136
6-cyano-7-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080352
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-[[6-(fluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 90291322
6-chloro-7-[4-(2-phenylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599261

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-7-[4-(2,3-dihydro-1H-inden-2-ylmethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of methyl 6-cyano-7-[4-(2,3-dihydro-1H-inden-2-ylmethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 67167121) is methyl 6-cyano-7-[4-(2,3-dihydro-1H-inden-2-ylmethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for methyl 6-cyano-7-[4-(2,3-dihydro-1H-inden-2-ylmethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for methyl 6-cyano-7-[4-(2,3-dihydro-1H-inden-2-ylmethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is COC(=O)C1CCOc2cc(Oc3ccc(C(=O)NCC4Cc5ccccc5C4)cc3)c(C#N)cc21.
What is the InChIKey of methyl 6-cyano-7-[4-(2,3-dihydro-1H-inden-2-ylmethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is PSGLLTYHOBLFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O5/c1-34-29(33)24-10-11-35-27-15-26(22(16-30)14-25(24)27)36-23-8-6-19(7-9-23)28(32)31-17-18-12-20-4-2-3-5-21(20)13-18/h2-9,14-15,18,24H,10-13,17H2,1H3,(H,31,32).
What are the key properties of methyl 6-cyano-7-[4-(2,3-dihydro-1H-inden-2-ylmethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
methyl 6-cyano-7-[4-(2,3-dihydro-1H-inden-2-ylmethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 4.53, 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-(2,3-dihydro-1H-inden-2-ylmethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 67167121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).