methyl 4-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate

C22H18FN3O4 — CID 45165572

IUPACmethyl 4-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC2Cc3cc(F)cc(-c4cncnc4)c3O2)cc1
InChIInChI=1S/C22H18FN3O4/c1-29-22(28)14-4-2-13(3-5-14)21(27)26-11-18-7-15-6-17(23)8-19(20(15)30-18)16-9-24-12-25-10-16/h2-6,8-10,12,18H,7,11H2,1H3,(H,26,27)
InChIKeyPEXZCMPYZZEQDK-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.80
Rot. Bonds5

About methyl 4-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate

methyl 4-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate (PubChem CID 45165572) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is methyl 4-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate
PubChem CID45165572
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC Namemethyl 4-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC2Cc3cc(F)cc(-c4cncnc4)c3O2)cc1
InChIInChI=1S/C22H18FN3O4/c1-29-22(28)14-4-2-13(3-5-14)21(27)26-11-18-7-15-6-17(23)8-19(20(15)30-18)16-9-24-12-25-10-16/h2-6,8-10,12,18H,7,11H2,1H3,(H,26,27)
InChIKeyPEXZCMPYZZEQDK-UHFFFAOYSA-N
XLogP2.80
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate (CID 45165572) is methyl 4-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCC2Cc3cc(F)cc(-c4cncnc4)c3O2)cc1.
What is the InChIKey of methyl 4-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate?
The InChIKey is PEXZCMPYZZEQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4/c1-29-22(28)14-4-2-13(3-5-14)21(27)26-11-18-7-15-6-17(23)8-19(20(15)30-18)16-9-24-12-25-10-16/h2-6,8-10,12,18H,7,11H2,1H3,(H,26,27).
What are the key properties of methyl 4-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate?
methyl 4-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate has a molecular weight of 407.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate is sourced from PubChem (CID 45165572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).