2-[2-chloro-5-ethyl-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

C20H17ClF4N2O3 — CID 71251582

IUPAC2-[2-chloro-5-ethyl-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESCCc1ccc(F)c2c1C(CC(=O)O)N(c1cc(C(F)(F)F)ccc1OC)C(Cl)=N2
InChIInChI=1S/C20H17ClF4N2O3/c1-3-10-4-6-12(22)18-17(10)14(9-16(28)29)27(19(21)26-18)13-8-11(20(23,24)25)5-7-15(13)30-2/h4-8,14H,3,9H2,1-2H3,(H,28,29)
InChIKeySVAGBSPQLVYKMC-UHFFFAOYSA-N
MW444.81 g/mol
LogP5.68
Rot. Bonds5

About 2-[2-chloro-5-ethyl-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

2-[2-chloro-5-ethyl-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (PubChem CID 71251582) has the molecular formula C20H17ClF4N2O3 and a molecular weight of 444.81 g/mol. Its IUPAC name is 2-[2-chloro-5-ethyl-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-5-ethyl-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
PubChem CID71251582
Molecular FormulaC20H17ClF4N2O3
Molecular Weight444.81 g/mol
Exact Mass444.09
IUPAC Name2-[2-chloro-5-ethyl-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESCCc1ccc(F)c2c1C(CC(=O)O)N(c1cc(C(F)(F)F)ccc1OC)C(Cl)=N2
InChIInChI=1S/C20H17ClF4N2O3/c1-3-10-4-6-12(22)18-17(10)14(9-16(28)29)27(19(21)26-18)13-8-11(20(23,24)25)5-7-15(13)30-2/h4-8,14H,3,9H2,1-2H3,(H,28,29)
InChIKeySVAGBSPQLVYKMC-UHFFFAOYSA-N
XLogP5.68
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.81
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-[2-chloro-5-ethyl-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic 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

2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58730647
2-[(4S)-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid
CID 122646419
2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methyl-4H-quinazolin-4-yl]acetate
CID 152647226
CID 175827916
CID 175827916
2-[8-fluoro-2-[4-(3-methoxyphenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 89432830
2-[(4R)-2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid
CID 142284616
2-[7-fluoro-2-[4-(5-methoxy-3-pyridinyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid
CID 138720521
2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]oxyacetic acid
CID 69427073
2-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 175675545
2-[(4S)-8-fluoro-2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 176755766
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;2-[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 87684629
2-[7-fluoro-2-[4-(4-methoxy-2-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid
CID 138720380

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-ethyl-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The IUPAC name of 2-[2-chloro-5-ethyl-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (CID 71251582) is 2-[2-chloro-5-ethyl-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-chloro-5-ethyl-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The canonical SMILES for 2-[2-chloro-5-ethyl-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is CCc1ccc(F)c2c1C(CC(=O)O)N(c1cc(C(F)(F)F)ccc1OC)C(Cl)=N2.
What is the InChIKey of 2-[2-chloro-5-ethyl-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The InChIKey is SVAGBSPQLVYKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF4N2O3/c1-3-10-4-6-12(22)18-17(10)14(9-16(28)29)27(19(21)26-18)13-8-11(20(23,24)25)5-7-15(13)30-2/h4-8,14H,3,9H2,1-2H3,(H,28,29).
What are the key properties of 2-[2-chloro-5-ethyl-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
2-[2-chloro-5-ethyl-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid has a molecular weight of 444.81 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-ethyl-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is sourced from PubChem (CID 71251582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).