ethyl 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoate

C28H28FN3O3 — CID 70327271

IUPACethyl 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1nc(-c2ccc(-c3ccccc3OCC)cc2)nc2ccc(F)cc12
InChIInChI=1S/C28H28FN3O3/c1-3-34-25-9-6-5-8-22(25)19-11-13-20(14-12-19)27-31-24-16-15-21(29)18-23(24)28(32-27)30-17-7-10-26(33)35-4-2/h5-6,8-9,11-16,18H,3-4,7,10,17H2,1-2H3,(H,30,31,32)
InChIKeyWCDOSZRMRNKJRO-UHFFFAOYSA-N
MW473.55 g/mol
LogP6.26
Rot. Bonds10

About ethyl 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoate

ethyl 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoate (PubChem CID 70327271) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoate
PubChem CID70327271
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Nameethyl 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1nc(-c2ccc(-c3ccccc3OCC)cc2)nc2ccc(F)cc12
InChIInChI=1S/C28H28FN3O3/c1-3-34-25-9-6-5-8-22(25)19-11-13-20(14-12-19)27-31-24-16-15-21(29)18-23(24)28(32-27)30-17-7-10-26(33)35-4-2/h5-6,8-9,11-16,18H,3-4,7,10,17H2,1-2H3,(H,30,31,32)
InChIKeyWCDOSZRMRNKJRO-UHFFFAOYSA-N
XLogP6.26
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoate (CID 70327271) is ethyl 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoate is CCOC(=O)CCCNc1nc(-c2ccc(-c3ccccc3OCC)cc2)nc2ccc(F)cc12.
What is the InChIKey of ethyl 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoate?
The InChIKey is WCDOSZRMRNKJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-3-34-25-9-6-5-8-22(25)19-11-13-20(14-12-19)27-31-24-16-15-21(29)18-23(24)28(32-27)30-17-7-10-26(33)35-4-2/h5-6,8-9,11-16,18H,3-4,7,10,17H2,1-2H3,(H,30,31,32).
What are the key properties of ethyl 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoate?
ethyl 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoate has a molecular weight of 473.55 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinazolin-4-yl]amino]butanoate is sourced from PubChem (CID 70327271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).