10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid

C24H17ClF3NO5 — CID 129138549

IUPAC10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
SMILESO=C(O)C1C(O)C2(O)c3ncc(Cl)cc3OC2(c2ccc(C(F)(F)F)cc2)C1c1ccccc1
InChIInChI=1S/C24H17ClF3NO5/c25-15-10-16-19(29-11-15)22(33)20(30)17(21(31)32)18(12-4-2-1-3-5-12)23(22,34-16)13-6-8-14(9-7-13)24(26,27)28/h1-11,17-18,20,30,33H,(H,31,32)
InChIKeyYBMDKXGMQINWAG-UHFFFAOYSA-N
MW491.85 g/mol
LogP4.09
Rot. Bonds3

About 10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid

10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid (PubChem CID 129138549) has the molecular formula C24H17ClF3NO5 and a molecular weight of 491.85 g/mol. Its IUPAC name is 10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid.

Molecular Properties

Compound Name10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
PubChem CID129138549
Molecular FormulaC24H17ClF3NO5
Molecular Weight491.85 g/mol
Exact Mass491.07
IUPAC Name10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
SMILESO=C(O)C1C(O)C2(O)c3ncc(Cl)cc3OC2(c2ccc(C(F)(F)F)cc2)C1c1ccccc1
InChIInChI=1S/C24H17ClF3NO5/c25-15-10-16-19(29-11-15)22(33)20(30)17(21(31)32)18(12-4-2-1-3-5-12)23(22,34-16)13-6-8-14(9-7-13)24(26,27)28/h1-11,17-18,20,30,33H,(H,31,32)
InChIKeyYBMDKXGMQINWAG-UHFFFAOYSA-N
XLogP4.09
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.85
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-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 10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The IUPAC name of 10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid (CID 129138549) is 10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid.
What is the SMILES notation for 10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The canonical SMILES for 10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid is O=C(O)C1C(O)C2(O)c3ncc(Cl)cc3OC2(c2ccc(C(F)(F)F)cc2)C1c1ccccc1.
What is the InChIKey of 10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The InChIKey is YBMDKXGMQINWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3NO5/c25-15-10-16-19(29-11-15)22(33)20(30)17(21(31)32)18(12-4-2-1-3-5-12)23(22,34-16)13-6-8-14(9-7-13)24(26,27)28/h1-11,17-18,20,30,33H,(H,31,32).
What are the key properties of 10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid has a molecular weight of 491.85 g/mol, XLogP of 4.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid is sourced from PubChem (CID 129138549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).