(2S)-2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid

C27H21ClF3N3O5 — CID 126284784

IUPAC(2S)-2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
SMILESCCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C27H21ClF3N3O5/c1-3-38-22-12-16(11-20(28)23(22)39-15(2)26(36)37)14-32-34-24(17-7-6-8-18(13-17)27(29,30)31)33-21-10-5-4-9-19(21)25(34)35/h4-15H,3H2,1-2H3,(H,36,37)/t15-/m0/s1
InChIKeyGKSYRIBONMZCEX-HNNXBMFYSA-N
MW559.93 g/mol
LogP5.87
Rot. Bonds8

About (2S)-2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid

(2S)-2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid (PubChem CID 126284784) has the molecular formula C27H21ClF3N3O5 and a molecular weight of 559.93 g/mol. Its IUPAC name is (2S)-2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
PubChem CID126284784
Molecular FormulaC27H21ClF3N3O5
Molecular Weight559.93 g/mol
Exact Mass559.11
IUPAC Name(2S)-2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
SMILESCCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C27H21ClF3N3O5/c1-3-38-22-12-16(11-20(28)23(22)39-15(2)26(36)37)14-32-34-24(17-7-6-8-18(13-17)27(29,30)31)33-21-10-5-4-9-19(21)25(34)35/h4-15H,3H2,1-2H3,(H,36,37)/t15-/m0/s1
InChIKeyGKSYRIBONMZCEX-HNNXBMFYSA-N
XLogP5.87
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.93
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[2,6-dichloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126293567
propan-2-yl 2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126298235
3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126291545
3-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126280842
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126311604
methyl (2S)-2-[2-bromo-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126301116
3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126289550
ethyl (2R)-2-[2,6-dimethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126290501
3-[[3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126284445
ethyl (2R)-2-[3-bromo-2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126304854
3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126312353
(2R)-2-[4-chloro-2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126292963

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid (CID 126284784) is (2S)-2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid is CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?
The InChIKey is GKSYRIBONMZCEX-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H21ClF3N3O5/c1-3-38-22-12-16(11-20(28)23(22)39-15(2)26(36)37)14-32-34-24(17-7-6-8-18(13-17)27(29,30)31)33-21-10-5-4-9-19(21)25(34)35/h4-15H,3H2,1-2H3,(H,36,37)/t15-/m0/s1.
What are the key properties of (2S)-2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?
(2S)-2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid has a molecular weight of 559.93 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126284784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).