[3-amino-6-[3-[[(2S)-2,3-dihydroxypropyl]amino]phenyl]-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone

C24H20Cl2N2O4 — CID 10127855

IUPAC[3-amino-6-[3-[[(2S)-2,3-dihydroxypropyl]amino]phenyl]-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(NC[C@H](O)CO)c3)ccc12
InChIInChI=1S/C24H20Cl2N2O4/c25-15-5-7-18(20(26)10-15)23(31)24-22(27)19-6-4-14(9-21(19)32-24)13-2-1-3-16(8-13)28-11-17(30)12-29/h1-10,17,28-30H,11-12,27H2/t17-/m0/s1
InChIKeyVACJTBUWCGCYND-KRWDZBQOSA-N
MW471.34 g/mol
LogP4.98
Rot. Bonds7

About [3-amino-6-[3-[[(2S)-2,3-dihydroxypropyl]amino]phenyl]-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone

[3-amino-6-[3-[[(2S)-2,3-dihydroxypropyl]amino]phenyl]-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone (PubChem CID 10127855) has the molecular formula C24H20Cl2N2O4 and a molecular weight of 471.34 g/mol. Its IUPAC name is [3-amino-6-[3-[[(2S)-2,3-dihydroxypropyl]amino]phenyl]-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-6-[3-[[(2S)-2,3-dihydroxypropyl]amino]phenyl]-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
PubChem CID10127855
Molecular FormulaC24H20Cl2N2O4
Molecular Weight471.34 g/mol
Exact Mass470.08
IUPAC Name[3-amino-6-[3-[[(2S)-2,3-dihydroxypropyl]amino]phenyl]-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(NC[C@H](O)CO)c3)ccc12
InChIInChI=1S/C24H20Cl2N2O4/c25-15-5-7-18(20(26)10-15)23(31)24-22(27)19-6-4-14(9-21(19)32-24)13-2-1-3-16(8-13)28-11-17(30)12-29/h1-10,17,28-30H,11-12,27H2/t17-/m0/s1
InChIKeyVACJTBUWCGCYND-KRWDZBQOSA-N
XLogP4.98
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-[3-[[(2S)-2,3-dihydroxypropyl]amino]phenyl]-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone?
The IUPAC name of [3-amino-6-[3-[[(2S)-2,3-dihydroxypropyl]amino]phenyl]-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone (CID 10127855) is [3-amino-6-[3-[[(2S)-2,3-dihydroxypropyl]amino]phenyl]-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone.
What is the SMILES notation for [3-amino-6-[3-[[(2S)-2,3-dihydroxypropyl]amino]phenyl]-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone?
The canonical SMILES for [3-amino-6-[3-[[(2S)-2,3-dihydroxypropyl]amino]phenyl]-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone is Nc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(NC[C@H](O)CO)c3)ccc12.
What is the InChIKey of [3-amino-6-[3-[[(2S)-2,3-dihydroxypropyl]amino]phenyl]-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone?
The InChIKey is VACJTBUWCGCYND-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H20Cl2N2O4/c25-15-5-7-18(20(26)10-15)23(31)24-22(27)19-6-4-14(9-21(19)32-24)13-2-1-3-16(8-13)28-11-17(30)12-29/h1-10,17,28-30H,11-12,27H2/t17-/m0/s1.
What are the key properties of [3-amino-6-[3-[[(2S)-2,3-dihydroxypropyl]amino]phenyl]-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone?
[3-amino-6-[3-[[(2S)-2,3-dihydroxypropyl]amino]phenyl]-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone has a molecular weight of 471.34 g/mol, XLogP of 4.98, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-[3-[[(2S)-2,3-dihydroxypropyl]amino]phenyl]-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone is sourced from PubChem (CID 10127855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).