ethyl (2S)-2-[[3,5-dichloro-4-[4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-7-yl]oxybenzoyl]amino]propanoate

C28H22Cl2F3N3O5 — CID 176911387

IUPACethyl (2S)-2-[[3,5-dichloro-4-[4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-7-yl]oxybenzoyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)c1cc(Cl)c(Oc2ccc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc3c2)c(Cl)c1
InChIInChI=1S/C28H22Cl2F3N3O5/c1-3-40-27(39)15(2)35-25(37)17-10-21(29)24(22(30)11-17)41-19-7-8-20-23(12-19)34-14-36(26(20)38)13-16-5-4-6-18(9-16)28(31,32)33/h4-12,14-15H,3,13H2,1-2H3,(H,35,37)/t15-/m0/s1
InChIKeyLJCAZPWEDVKRBV-HNNXBMFYSA-N
MW608.40 g/mol
LogP6.24
Rot. Bonds8

About ethyl (2S)-2-[[3,5-dichloro-4-[4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-7-yl]oxybenzoyl]amino]propanoate

ethyl (2S)-2-[[3,5-dichloro-4-[4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-7-yl]oxybenzoyl]amino]propanoate (PubChem CID 176911387) has the molecular formula C28H22Cl2F3N3O5 and a molecular weight of 608.40 g/mol. Its IUPAC name is ethyl (2S)-2-[[3,5-dichloro-4-[4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-7-yl]oxybenzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[3,5-dichloro-4-[4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-7-yl]oxybenzoyl]amino]propanoate
PubChem CID176911387
Molecular FormulaC28H22Cl2F3N3O5
Molecular Weight608.40 g/mol
Exact Mass607.09
IUPAC Nameethyl (2S)-2-[[3,5-dichloro-4-[4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-7-yl]oxybenzoyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)c1cc(Cl)c(Oc2ccc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc3c2)c(Cl)c1
InChIInChI=1S/C28H22Cl2F3N3O5/c1-3-40-27(39)15(2)35-25(37)17-10-21(29)24(22(30)11-17)41-19-7-8-20-23(12-19)34-14-36(26(20)38)13-16-5-4-6-18(9-16)28(31,32)33/h4-12,14-15H,3,13H2,1-2H3,(H,35,37)/t15-/m0/s1
InChIKeyLJCAZPWEDVKRBV-HNNXBMFYSA-N
XLogP6.24
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.40
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[3,5-dichloro-4-[4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-7-yl]oxybenzoyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[3,5-dichloro-4-[4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-7-yl]oxybenzoyl]amino]propanoate (CID 176911387) is ethyl (2S)-2-[[3,5-dichloro-4-[4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-7-yl]oxybenzoyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[3,5-dichloro-4-[4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-7-yl]oxybenzoyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[3,5-dichloro-4-[4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-7-yl]oxybenzoyl]amino]propanoate is CCOC(=O)[C@H](C)NC(=O)c1cc(Cl)c(Oc2ccc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc3c2)c(Cl)c1.
What is the InChIKey of ethyl (2S)-2-[[3,5-dichloro-4-[4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-7-yl]oxybenzoyl]amino]propanoate?
The InChIKey is LJCAZPWEDVKRBV-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H22Cl2F3N3O5/c1-3-40-27(39)15(2)35-25(37)17-10-21(29)24(22(30)11-17)41-19-7-8-20-23(12-19)34-14-36(26(20)38)13-16-5-4-6-18(9-16)28(31,32)33/h4-12,14-15H,3,13H2,1-2H3,(H,35,37)/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-[[3,5-dichloro-4-[4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-7-yl]oxybenzoyl]amino]propanoate?
ethyl (2S)-2-[[3,5-dichloro-4-[4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-7-yl]oxybenzoyl]amino]propanoate has a molecular weight of 608.40 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[3,5-dichloro-4-[4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-7-yl]oxybenzoyl]amino]propanoate is sourced from PubChem (CID 176911387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).