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

C26H21ClF3NO5S — CID 44598936

IUPAC6-chloro-7-[4-[2-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NCCc1ccc(SC(F)(F)F)cc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C26H21ClF3NO5S/c27-21-13-20-19(25(33)34)10-12-35-22(20)14-23(21)36-17-5-3-16(4-6-17)24(32)31-11-9-15-1-7-18(8-2-15)37-26(28,29)30/h1-8,13-14,19H,9-12H2,(H,31,32)(H,33,34)
InChIKeyFFDKYWACECVPDV-UHFFFAOYSA-N
MW551.97 g/mol
LogP6.67
Rot. Bonds8

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

6-chloro-7-[4-[2-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 44598936) has the molecular formula C26H21ClF3NO5S and a molecular weight of 551.97 g/mol. Its IUPAC name is 6-chloro-7-[4-[2-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[2-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID44598936
Molecular FormulaC26H21ClF3NO5S
Molecular Weight551.97 g/mol
Exact Mass551.08
IUPAC Name6-chloro-7-[4-[2-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NCCc1ccc(SC(F)(F)F)cc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C26H21ClF3NO5S/c27-21-13-20-19(25(33)34)10-12-35-22(20)14-23(21)36-17-5-3-16(4-6-17)24(32)31-11-9-15-1-7-18(8-2-15)37-26(28,29)30/h1-8,13-14,19H,9-12H2,(H,31,32)(H,33,34)
InChIKeyFFDKYWACECVPDV-UHFFFAOYSA-N
XLogP6.67
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.97
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[2-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[2-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 44598936) is 6-chloro-7-[4-[2-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[2-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[2-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(NCCc1ccc(SC(F)(F)F)cc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1.
What is the InChIKey of 6-chloro-7-[4-[2-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is FFDKYWACECVPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3NO5S/c27-21-13-20-19(25(33)34)10-12-35-22(20)14-23(21)36-17-5-3-16(4-6-17)24(32)31-11-9-15-1-7-18(8-2-15)37-26(28,29)30/h1-8,13-14,19H,9-12H2,(H,31,32)(H,33,34).
What are the key properties of 6-chloro-7-[4-[2-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[2-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 551.97 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-[2-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 44598936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).