6-cyano-7-[4-[2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C29H25NO7 — CID 58244524

IUPAC6-cyano-7-[4-[2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCOc1ccc2c(c1)OCC(CC(=O)c1ccc(Oc3cc4c(cc3C#N)C(C(=O)O)CCO4)cc1)C2
InChIInChI=1S/C29H25NO7/c1-34-22-7-4-19-10-17(16-36-26(19)13-22)11-25(31)18-2-5-21(6-3-18)37-27-14-28-24(12-20(27)15-30)23(29(32)33)8-9-35-28/h2-7,12-14,17,23H,8-11,16H2,1H3,(H,32,33)
InChIKeyGNCSBPAILVELEC-UHFFFAOYSA-N
MW499.52 g/mol
LogP5.13
Rot. Bonds7

About 6-cyano-7-[4-[2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-cyano-7-[4-[2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 58244524) has the molecular formula C29H25NO7 and a molecular weight of 499.52 g/mol. Its IUPAC name is 6-cyano-7-[4-[2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-cyano-7-[4-[2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID58244524
Molecular FormulaC29H25NO7
Molecular Weight499.52 g/mol
Exact Mass499.16
IUPAC Name6-cyano-7-[4-[2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCOc1ccc2c(c1)OCC(CC(=O)c1ccc(Oc3cc4c(cc3C#N)C(C(=O)O)CCO4)cc1)C2
InChIInChI=1S/C29H25NO7/c1-34-22-7-4-19-10-17(16-36-26(19)13-22)11-25(31)18-2-5-21(6-3-18)37-27-14-28-24(12-20(27)15-30)23(29(32)33)8-9-35-28/h2-7,12-14,17,23H,8-11,16H2,1H3,(H,32,33)
InChIKeyGNCSBPAILVELEC-UHFFFAOYSA-N
XLogP5.13
TPSA115.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
6-cyano-7-[4-[2,3-dihydro-1H-inden-2-yl(methyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080891
6-chloro-7-[4-[4-(2,6-dichloro-4-methoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244450
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-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 158286369
6-cyano-7-[4-[2-(2-methyl-1,3-benzothiazol-6-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 148551204
6-chloro-7-[4-[4-(2-chloro-4,6-dimethoxyphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 58244402
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-cyano-7-[4-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid;hydrochloride
CID 44599584

Frequently Asked Questions

What is the IUPAC name of 6-cyano-7-[4-[2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 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) is 6-cyano-7-[4-[2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-cyano-7-[4-[2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-cyano-7-[4-[2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is COc1ccc2c(c1)OCC(CC(=O)c1ccc(Oc3cc4c(cc3C#N)C(C(=O)O)CCO4)cc1)C2.
What is the InChIKey of 6-cyano-7-[4-[2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is GNCSBPAILVELEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO7/c1-34-22-7-4-19-10-17(16-36-26(19)13-22)11-25(31)18-2-5-21(6-3-18)37-27-14-28-24(12-20(27)15-30)23(29(32)33)8-9-35-28/h2-7,12-14,17,23H,8-11,16H2,1H3,(H,32,33).
What are the key properties of 6-cyano-7-[4-[2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-cyano-7-[4-[2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 499.52 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-7-[4-[2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 58244524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).