4-(2,5-dimethoxybenzoyl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide

C29H25N3O5 — CID 42542274

IUPAC4-(2,5-dimethoxybenzoyl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
SMILESCOc1ccc(OC)c(C(=O)c2ccc(C(=O)NC[C@@H]3Cc4cccc(-c5ncccn5)c4O3)cc2)c1
InChIInChI=1S/C29H25N3O5/c1-35-21-11-12-25(36-2)24(16-21)26(33)18-7-9-19(10-8-18)29(34)32-17-22-15-20-5-3-6-23(27(20)37-22)28-30-13-4-14-31-28/h3-14,16,22H,15,17H2,1-2H3,(H,32,34)/t22-/m0/s1
InChIKeyJIGYYPQOGIDXFS-QFIPXVFZSA-N
MW495.54 g/mol
LogP4.13
Rot. Bonds8

About 4-(2,5-dimethoxybenzoyl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide

4-(2,5-dimethoxybenzoyl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide (PubChem CID 42542274) has the molecular formula C29H25N3O5 and a molecular weight of 495.54 g/mol. Its IUPAC name is 4-(2,5-dimethoxybenzoyl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(2,5-dimethoxybenzoyl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
PubChem CID42542274
Molecular FormulaC29H25N3O5
Molecular Weight495.54 g/mol
Exact Mass495.18
IUPAC Name4-(2,5-dimethoxybenzoyl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
SMILESCOc1ccc(OC)c(C(=O)c2ccc(C(=O)NC[C@@H]3Cc4cccc(-c5ncccn5)c4O3)cc2)c1
InChIInChI=1S/C29H25N3O5/c1-35-21-11-12-25(36-2)24(16-21)26(33)18-7-9-19(10-8-18)29(34)32-17-22-15-20-5-3-6-23(27(20)37-22)28-30-13-4-14-31-28/h3-14,16,22H,15,17H2,1-2H3,(H,32,34)/t22-/m0/s1
InChIKeyJIGYYPQOGIDXFS-QFIPXVFZSA-N
XLogP4.13
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(2,5-dimethoxybenzoyl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide with MolForge

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Related Compounds

2,4,5-trifluoro-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 42168406
2,4,5-trifluoro-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45176680
N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide
CID 45251136
N-[[(2R)-7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-propan-2-yloxybenzamide
CID 42171033
N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopropanecarboxamide
CID 45207708
[7-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid
CID 69108404
(3R)-3-methyl-N-[[(2R)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pentanamide
CID 42538916
N-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methoxybenzamide
CID 92757198
2,5-dimethyl-N-[[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 45180483
3,5-difluoro-N-[[(2S)-7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 42326297
2,3,4-trimethoxy-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45166821
3-phenyl-N-[[(2R)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42212363

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxybenzoyl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide?
The IUPAC name of 4-(2,5-dimethoxybenzoyl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide (CID 42542274) is 4-(2,5-dimethoxybenzoyl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide.
What is the SMILES notation for 4-(2,5-dimethoxybenzoyl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide?
The canonical SMILES for 4-(2,5-dimethoxybenzoyl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide is COc1ccc(OC)c(C(=O)c2ccc(C(=O)NC[C@@H]3Cc4cccc(-c5ncccn5)c4O3)cc2)c1.
What is the InChIKey of 4-(2,5-dimethoxybenzoyl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide?
The InChIKey is JIGYYPQOGIDXFS-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H25N3O5/c1-35-21-11-12-25(36-2)24(16-21)26(33)18-7-9-19(10-8-18)29(34)32-17-22-15-20-5-3-6-23(27(20)37-22)28-30-13-4-14-31-28/h3-14,16,22H,15,17H2,1-2H3,(H,32,34)/t22-/m0/s1.
What are the key properties of 4-(2,5-dimethoxybenzoyl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide?
4-(2,5-dimethoxybenzoyl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide has a molecular weight of 495.54 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxybenzoyl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide is sourced from PubChem (CID 42542274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).