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

C26H21ClF3NO5 — CID 44600877

IUPAC6-chloro-7-[4-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NCCc1cccc(C(F)(F)F)c1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C26H21ClF3NO5/c27-21-13-20-19(25(33)34)9-11-35-22(20)14-23(21)36-18-6-4-16(5-7-18)24(32)31-10-8-15-2-1-3-17(12-15)26(28,29)30/h1-7,12-14,19H,8-11H2,(H,31,32)(H,33,34)
InChIKeyNZPRZNUKMULIET-UHFFFAOYSA-N
MW519.90 g/mol
LogP6.07
Rot. Bonds7

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

6-chloro-7-[4-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 44600877) has the molecular formula C26H21ClF3NO5 and a molecular weight of 519.90 g/mol. Its IUPAC name is 6-chloro-7-[4-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID44600877
Molecular FormulaC26H21ClF3NO5
Molecular Weight519.90 g/mol
Exact Mass519.11
IUPAC Name6-chloro-7-[4-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NCCc1cccc(C(F)(F)F)c1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C26H21ClF3NO5/c27-21-13-20-19(25(33)34)9-11-35-22(20)14-23(21)36-18-6-4-16(5-7-18)24(32)31-10-8-15-2-1-3-17(12-15)26(28,29)30/h1-7,12-14,19H,8-11H2,(H,31,32)(H,33,34)
InChIKeyNZPRZNUKMULIET-UHFFFAOYSA-N
XLogP6.07
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.90
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 44600877) is 6-chloro-7-[4-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(NCCc1cccc(C(F)(F)F)c1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1.
What is the InChIKey of 6-chloro-7-[4-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is NZPRZNUKMULIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3NO5/c27-21-13-20-19(25(33)34)9-11-35-22(20)14-23(21)36-18-6-4-16(5-7-18)24(32)31-10-8-15-2-1-3-17(12-15)26(28,29)30/h1-7,12-14,19H,8-11H2,(H,31,32)(H,33,34).
What are the key properties of 6-chloro-7-[4-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 519.90 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 44600877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).