methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C26H25F2N3O4 — CID 71654786

IUPACmethyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1nc(Nc2ccc(F)cc2F)nc2c1CCCC2
InChIInChI=1S/C26H25F2N3O4/c1-33-15-20(25(32)34-2)18-8-4-3-7-16(18)14-35-24-19-9-5-6-10-22(19)29-26(31-24)30-23-12-11-17(27)13-21(23)28/h3-4,7-8,11-13,15H,5-6,9-10,14H2,1-2H3,(H,29,30,31)/b20-15+
InChIKeyXZIIPGWWLPRDGS-HMMYKYKNSA-N
MW481.50 g/mol
LogP5.12
Rot. Bonds8

About methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 71654786) has the molecular formula C26H25F2N3O4 and a molecular weight of 481.50 g/mol. Its IUPAC name is methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID71654786
Molecular FormulaC26H25F2N3O4
Molecular Weight481.50 g/mol
Exact Mass481.18
IUPAC Namemethyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1nc(Nc2ccc(F)cc2F)nc2c1CCCC2
InChIInChI=1S/C26H25F2N3O4/c1-33-15-20(25(32)34-2)18-8-4-3-7-16(18)14-35-24-19-9-5-6-10-22(19)29-26(31-24)30-23-12-11-17(27)13-21(23)28/h3-4,7-8,11-13,15H,5-6,9-10,14H2,1-2H3,(H,29,30,31)/b20-15+
InChIKeyXZIIPGWWLPRDGS-HMMYKYKNSA-N
XLogP5.12
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 71654786) is methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1nc(Nc2ccc(F)cc2F)nc2c1CCCC2.
What is the InChIKey of methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is XZIIPGWWLPRDGS-HMMYKYKNSA-N. The full InChI is InChI=1S/C26H25F2N3O4/c1-33-15-20(25(32)34-2)18-8-4-3-7-16(18)14-35-24-19-9-5-6-10-22(19)29-26(31-24)30-23-12-11-17(27)13-21(23)28/h3-4,7-8,11-13,15H,5-6,9-10,14H2,1-2H3,(H,29,30,31)/b20-15+.
What are the key properties of methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 481.50 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 71654786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).