[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C21H20ClNO3 — CID 51954414

IUPAC[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCOc1ccc(C2=CCN(C(=O)[C@@H]3Cc4cc(Cl)ccc4O3)CC2)cc1
InChIInChI=1S/C21H20ClNO3/c1-25-18-5-2-14(3-6-18)15-8-10-23(11-9-15)21(24)20-13-16-12-17(22)4-7-19(16)26-20/h2-8,12,20H,9-11,13H2,1H3/t20-/m0/s1
InChIKeyMPONMGDXTHRZCP-FQEVSTJZSA-N
MW369.85 g/mol
LogP3.97
Rot. Bonds3

About [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 51954414) has the molecular formula C21H20ClNO3 and a molecular weight of 369.85 g/mol. Its IUPAC name is [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID51954414
Molecular FormulaC21H20ClNO3
Molecular Weight369.85 g/mol
Exact Mass369.11
IUPAC Name[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCOc1ccc(C2=CCN(C(=O)[C@@H]3Cc4cc(Cl)ccc4O3)CC2)cc1
InChIInChI=1S/C21H20ClNO3/c1-25-18-5-2-14(3-6-18)15-8-10-23(11-9-15)21(24)20-13-16-12-17(22)4-7-19(16)26-20/h2-8,12,20H,9-11,13H2,1H3/t20-/m0/s1
InChIKeyMPONMGDXTHRZCP-FQEVSTJZSA-N
XLogP3.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 51954414) is [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is COc1ccc(C2=CCN(C(=O)[C@@H]3Cc4cc(Cl)ccc4O3)CC2)cc1.
What is the InChIKey of [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is MPONMGDXTHRZCP-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20ClNO3/c1-25-18-5-2-14(3-6-18)15-8-10-23(11-9-15)21(24)20-13-16-12-17(22)4-7-19(16)26-20/h2-8,12,20H,9-11,13H2,1H3/t20-/m0/s1.
What are the key properties of [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 369.85 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 51954414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).