2-ethylaniline;4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylic acid

C30H30F3N3O4 — CID 123680773

IUPAC2-ethylaniline;4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylic acid
SMILESCCc1ccccc1N.O=C(O)C1CCC(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)CC1
InChIInChI=1S/C22H19F3N2O4.C8H11N/c23-13-7-18(24)17(19(25)8-13)10-27-11-26-21(28)16-9-15(5-6-20(16)27)31-14-3-1-12(2-4-14)22(29)30;1-2-7-5-3-4-6-8(7)9/h5-9,11-12,14H,1-4,10H2,(H,29,30);3-6H,2,9H2,1H3
InChIKeyZHOCEQHNPIHHDN-UHFFFAOYSA-N
MW553.58 g/mol
LogP5.72
Rot. Bonds6

About 2-ethylaniline;4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylic acid

2-ethylaniline;4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 123680773) has the molecular formula C30H30F3N3O4 and a molecular weight of 553.58 g/mol. Its IUPAC name is 2-ethylaniline;4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-ethylaniline;4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylic acid
PubChem CID123680773
Molecular FormulaC30H30F3N3O4
Molecular Weight553.58 g/mol
Exact Mass553.22
IUPAC Name2-ethylaniline;4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylic acid
SMILESCCc1ccccc1N.O=C(O)C1CCC(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)CC1
InChIInChI=1S/C22H19F3N2O4.C8H11N/c23-13-7-18(24)17(19(25)8-13)10-27-11-26-21(28)16-9-15(5-6-20(16)27)31-14-3-1-12(2-4-14)22(29)30;1-2-7-5-3-4-6-8(7)9/h5-9,11-12,14H,1-4,10H2,(H,29,30);3-6H,2,9H2,1H3
InChIKeyZHOCEQHNPIHHDN-UHFFFAOYSA-N
XLogP5.72
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.58
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-ethylaniline;4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-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

Related Compounds

ethyl 4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylate;N-methoxy-N-methyl-4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxamide
CID 161045499
4-[1-[(2,4-difluoro-6-methylphenyl)methyl]-4-iminoquinazolin-6-yl]oxycyclohexane-1-carboxylic acid
CID 123409729
6-[(5-amino-2-pyridinyl)oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 58439521
6-pyridin-3-yloxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 58439222
6-(1,3-thiazol-2-yloxy)-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 58439323
ethyl (E)-3-[6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 58439720
1-[[5-cyclopentyloxy-1-[(2,6-difluorophenyl)methyl]indol-3-yl]methyl]piperidin-4-ol
CID 134108056
4-(9-oxoxanthen-2-yl)oxycyclohexane-1-carboxylic acid
CID 162656480
2-(1-benzyl-5-cyclopentyloxy-2-ethylindol-3-yl)acetohydrazide
CID 15837958
1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid
CID 73292615
ethyl 1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylate;1-[[6-(4-phenylcyclohexyl)oxyquinolin-2-yl]methyl]piperidine-4-carboxylic acid
CID 160684392
6-[[5-[2-(1,3-benzothiazol-6-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 58439380

Frequently Asked Questions

What is the IUPAC name of 2-ethylaniline;4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of 2-ethylaniline;4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylic acid (CID 123680773) is 2-ethylaniline;4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-ethylaniline;4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 2-ethylaniline;4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylic acid is CCc1ccccc1N.O=C(O)C1CCC(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)CC1.
What is the InChIKey of 2-ethylaniline;4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylic acid?
The InChIKey is ZHOCEQHNPIHHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4.C8H11N/c23-13-7-18(24)17(19(25)8-13)10-27-11-26-21(28)16-9-15(5-6-20(16)27)31-14-3-1-12(2-4-14)22(29)30;1-2-7-5-3-4-6-8(7)9/h5-9,11-12,14H,1-4,10H2,(H,29,30);3-6H,2,9H2,1H3.
What are the key properties of 2-ethylaniline;4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylic acid?
2-ethylaniline;4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 553.58 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylaniline;4-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 123680773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).