6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C30H24ClF3N2O5 — CID 67081870

IUPAC6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NCCc1cccn1-c1ccc(C(F)(F)F)cc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C30H24ClF3N2O5/c31-25-16-24-23(29(38)39)12-15-40-26(24)17-27(25)41-22-9-3-18(4-10-22)28(37)35-13-11-20-2-1-14-36(20)21-7-5-19(6-8-21)30(32,33)34/h1-10,14,16-17,23H,11-13,15H2,(H,35,37)(H,38,39)
InChIKeyFNCWIPLMWZBXKN-UHFFFAOYSA-N
MW584.98 g/mol
LogP6.86
Rot. Bonds8

About 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 67081870) has the molecular formula C30H24ClF3N2O5 and a molecular weight of 584.98 g/mol. Its IUPAC name is 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID67081870
Molecular FormulaC30H24ClF3N2O5
Molecular Weight584.98 g/mol
Exact Mass584.13
IUPAC Name6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NCCc1cccn1-c1ccc(C(F)(F)F)cc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C30H24ClF3N2O5/c31-25-16-24-23(29(38)39)12-15-40-26(24)17-27(25)41-22-9-3-18(4-10-22)28(37)35-13-11-20-2-1-14-36(20)21-7-5-19(6-8-21)30(32,33)34/h1-10,14,16-17,23H,11-13,15H2,(H,35,37)(H,38,39)
InChIKeyFNCWIPLMWZBXKN-UHFFFAOYSA-N
XLogP6.86
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.98
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]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-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 67081870) is 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(NCCc1cccn1-c1ccc(C(F)(F)F)cc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1.
What is the InChIKey of 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is FNCWIPLMWZBXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF3N2O5/c31-25-16-24-23(29(38)39)12-15-40-26(24)17-27(25)41-22-9-3-18(4-10-22)28(37)35-13-11-20-2-1-14-36(20)21-7-5-19(6-8-21)30(32,33)34/h1-10,14,16-17,23H,11-13,15H2,(H,35,37)(H,38,39).
What are the key properties of 6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-7-[4-[2-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 584.98 g/mol, XLogP of 6.86, 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-[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 67081870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).