2-methylbenzene-1,3-dicarboxylic acid;quinoline-4-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-yl-[4-(trifluoromethoxy)phenyl]methanone

C45H34F3NO8 — CID 174550124

IUPAC2-methylbenzene-1,3-dicarboxylic acid;quinoline-4-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-yl-[4-(trifluoromethoxy)phenyl]methanone
SMILESCc1c(C(=O)O)cccc1C(=O)O.O=C(O)c1ccnc2ccccc12.O=C(c1ccc(OC(F)(F)F)cc1)C1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C26H19F3O2.C10H7NO2.C9H8O4/c27-26(28,29)31-18-11-8-17(9-12-18)25(30)24-7-3-6-20-22-13-10-16-4-1-2-5-19(16)21(22)14-15-23(20)24;12-10(13)8-5-6-11-9-4-2-1-3-7(8)9;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h1-2,4-5,8-15,24H,3,6-7H2;1-6H,(H,12,13);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyBRJPZYMNTDGCKS-UHFFFAOYSA-N
MW773.76 g/mol
LogP10.52
Rot. Bonds6

About 2-methylbenzene-1,3-dicarboxylic acid;quinoline-4-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-yl-[4-(trifluoromethoxy)phenyl]methanone

2-methylbenzene-1,3-dicarboxylic acid;quinoline-4-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-yl-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 174550124) has the molecular formula C45H34F3NO8 and a molecular weight of 773.76 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;quinoline-4-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-yl-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;quinoline-4-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-yl-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID174550124
Molecular FormulaC45H34F3NO8
Molecular Weight773.76 g/mol
Exact Mass773.22
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;quinoline-4-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-yl-[4-(trifluoromethoxy)phenyl]methanone
SMILESCc1c(C(=O)O)cccc1C(=O)O.O=C(O)c1ccnc2ccccc12.O=C(c1ccc(OC(F)(F)F)cc1)C1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C26H19F3O2.C10H7NO2.C9H8O4/c27-26(28,29)31-18-11-8-17(9-12-18)25(30)24-7-3-6-20-22-13-10-16-4-1-2-5-19(16)21(22)14-15-23(20)24;12-10(13)8-5-6-11-9-4-2-1-3-7(8)9;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h1-2,4-5,8-15,24H,3,6-7H2;1-6H,(H,12,13);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyBRJPZYMNTDGCKS-UHFFFAOYSA-N
XLogP10.52
TPSA151.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.76
LogP ≤ 510.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-methylbenzene-1,3-dicarboxylic acid;quinoline-4-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-yl-[4-(trifluoromethoxy)phenyl]methanone 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 2-methylbenzene-1,3-dicarboxylic acid;quinoline-4-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-yl-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;quinoline-4-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-yl-[4-(trifluoromethoxy)phenyl]methanone (CID 174550124) is 2-methylbenzene-1,3-dicarboxylic acid;quinoline-4-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-yl-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;quinoline-4-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-yl-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;quinoline-4-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-yl-[4-(trifluoromethoxy)phenyl]methanone is Cc1c(C(=O)O)cccc1C(=O)O.O=C(O)c1ccnc2ccccc12.O=C(c1ccc(OC(F)(F)F)cc1)C1CCCc2c1ccc1c2ccc2ccccc21.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;quinoline-4-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-yl-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is BRJPZYMNTDGCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3O2.C10H7NO2.C9H8O4/c27-26(28,29)31-18-11-8-17(9-12-18)25(30)24-7-3-6-20-22-13-10-16-4-1-2-5-19(16)21(22)14-15-23(20)24;12-10(13)8-5-6-11-9-4-2-1-3-7(8)9;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h1-2,4-5,8-15,24H,3,6-7H2;1-6H,(H,12,13);2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-methylbenzene-1,3-dicarboxylic acid;quinoline-4-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-yl-[4-(trifluoromethoxy)phenyl]methanone?
2-methylbenzene-1,3-dicarboxylic acid;quinoline-4-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-yl-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 773.76 g/mol, XLogP of 10.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,3-dicarboxylic acid;quinoline-4-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-yl-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 174550124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).