ethyl 2-[3-(3,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoate

C23H23FN2O3 — CID 175393587

IUPACethyl 2-[3-(3,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)c1cc2c(=O)n(-c3cc(C)cc(C)c3)c(CC)nc2cc1F
InChIInChI=1S/C23H23FN2O3/c1-6-21-25-20-12-19(24)17(15(5)23(28)29-7-2)11-18(20)22(27)26(21)16-9-13(3)8-14(4)10-16/h8-12H,5-7H2,1-4H3
InChIKeyLJFGMMBYZKYCTG-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.28
Rot. Bonds5

About ethyl 2-[3-(3,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoate

ethyl 2-[3-(3,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoate (PubChem CID 175393587) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is ethyl 2-[3-(3,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[3-(3,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoate
PubChem CID175393587
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Nameethyl 2-[3-(3,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)c1cc2c(=O)n(-c3cc(C)cc(C)c3)c(CC)nc2cc1F
InChIInChI=1S/C23H23FN2O3/c1-6-21-25-20-12-19(24)17(15(5)23(28)29-7-2)11-18(20)22(27)26(21)16-9-13(3)8-14(4)10-16/h8-12H,5-7H2,1-4H3
InChIKeyLJFGMMBYZKYCTG-UHFFFAOYSA-N
XLogP4.28
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoate?
The IUPAC name of ethyl 2-[3-(3,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoate (CID 175393587) is ethyl 2-[3-(3,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[3-(3,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-[3-(3,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoate is C=C(C(=O)OCC)c1cc2c(=O)n(-c3cc(C)cc(C)c3)c(CC)nc2cc1F.
What is the InChIKey of ethyl 2-[3-(3,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoate?
The InChIKey is LJFGMMBYZKYCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-6-21-25-20-12-19(24)17(15(5)23(28)29-7-2)11-18(20)22(27)26(21)16-9-13(3)8-14(4)10-16/h8-12H,5-7H2,1-4H3.
What are the key properties of ethyl 2-[3-(3,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoate?
ethyl 2-[3-(3,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoate has a molecular weight of 394.45 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoate is sourced from PubChem (CID 175393587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).