6-cyano-7-[4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C27H21F3N2O5 — CID 44599590

IUPAC6-cyano-7-[4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESN#Cc1cc2c(cc1Oc1ccc(C(=O)NCCc3ccc(C(F)(F)F)cc3)cc1)OCCC2C(=O)O
InChIInChI=1S/C27H21F3N2O5/c28-27(29,30)19-5-1-16(2-6-19)9-11-32-25(33)17-3-7-20(8-4-17)37-23-14-24-22(13-18(23)15-31)21(26(34)35)10-12-36-24/h1-8,13-14,21H,9-12H2,(H,32,33)(H,34,35)
InChIKeyCBCVTFOYUFTVDV-UHFFFAOYSA-N
MW510.47 g/mol
LogP5.29
Rot. Bonds7

About 6-cyano-7-[4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-cyano-7-[4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 44599590) has the molecular formula C27H21F3N2O5 and a molecular weight of 510.47 g/mol. Its IUPAC name is 6-cyano-7-[4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-cyano-7-[4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID44599590
Molecular FormulaC27H21F3N2O5
Molecular Weight510.47 g/mol
Exact Mass510.14
IUPAC Name6-cyano-7-[4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESN#Cc1cc2c(cc1Oc1ccc(C(=O)NCCc3ccc(C(F)(F)F)cc3)cc1)OCCC2C(=O)O
InChIInChI=1S/C27H21F3N2O5/c28-27(29,30)19-5-1-16(2-6-19)9-11-32-25(33)17-3-7-20(8-4-17)37-23-14-24-22(13-18(23)15-31)21(26(34)35)10-12-36-24/h1-8,13-14,21H,9-12H2,(H,32,33)(H,34,35)
InChIKeyCBCVTFOYUFTVDV-UHFFFAOYSA-N
XLogP5.29
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.47
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-7-[4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-cyano-7-[4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 44599590) is 6-cyano-7-[4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-cyano-7-[4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-cyano-7-[4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is N#Cc1cc2c(cc1Oc1ccc(C(=O)NCCc3ccc(C(F)(F)F)cc3)cc1)OCCC2C(=O)O.
What is the InChIKey of 6-cyano-7-[4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is CBCVTFOYUFTVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O5/c28-27(29,30)19-5-1-16(2-6-19)9-11-32-25(33)17-3-7-20(8-4-17)37-23-14-24-22(13-18(23)15-31)21(26(34)35)10-12-36-24/h1-8,13-14,21H,9-12H2,(H,32,33)(H,34,35).
What are the key properties of 6-cyano-7-[4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-cyano-7-[4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 510.47 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-7-[4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 44599590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).