(3S)-3-(5,6-dichloro-2-phenoxybenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol

C19H18Cl2N2O4 — CID 67654419

IUPAC(3S)-3-(5,6-dichloro-2-phenoxybenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESOCC1C[C@H](n2c(Oc3ccccc3)nc3cc(Cl)c(Cl)cc32)C(O)C1O
InChIInChI=1S/C19H18Cl2N2O4/c20-12-7-14-15(8-13(12)21)23(16-6-10(9-24)17(25)18(16)26)19(22-14)27-11-4-2-1-3-5-11/h1-5,7-8,10,16-18,24-26H,6,9H2/t10?,16-,17?,18?/m0/s1
InChIKeyZHCAOBZUPVHOSM-OLABWOMZSA-N
MW409.27 g/mol
LogP3.41
Rot. Bonds4

About (3S)-3-(5,6-dichloro-2-phenoxybenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol

(3S)-3-(5,6-dichloro-2-phenoxybenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 67654419) has the molecular formula C19H18Cl2N2O4 and a molecular weight of 409.27 g/mol. Its IUPAC name is (3S)-3-(5,6-dichloro-2-phenoxybenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(3S)-3-(5,6-dichloro-2-phenoxybenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID67654419
Molecular FormulaC19H18Cl2N2O4
Molecular Weight409.27 g/mol
Exact Mass408.06
IUPAC Name(3S)-3-(5,6-dichloro-2-phenoxybenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESOCC1C[C@H](n2c(Oc3ccccc3)nc3cc(Cl)c(Cl)cc32)C(O)C1O
InChIInChI=1S/C19H18Cl2N2O4/c20-12-7-14-15(8-13(12)21)23(16-6-10(9-24)17(25)18(16)26)19(22-14)27-11-4-2-1-3-5-11/h1-5,7-8,10,16-18,24-26H,6,9H2/t10?,16-,17?,18?/m0/s1
InChIKeyZHCAOBZUPVHOSM-OLABWOMZSA-N
XLogP3.41
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5,6-dichloro-2-phenoxybenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (3S)-3-(5,6-dichloro-2-phenoxybenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 67654419) is (3S)-3-(5,6-dichloro-2-phenoxybenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (3S)-3-(5,6-dichloro-2-phenoxybenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (3S)-3-(5,6-dichloro-2-phenoxybenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol is OCC1C[C@H](n2c(Oc3ccccc3)nc3cc(Cl)c(Cl)cc32)C(O)C1O.
What is the InChIKey of (3S)-3-(5,6-dichloro-2-phenoxybenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is ZHCAOBZUPVHOSM-OLABWOMZSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4/c20-12-7-14-15(8-13(12)21)23(16-6-10(9-24)17(25)18(16)26)19(22-14)27-11-4-2-1-3-5-11/h1-5,7-8,10,16-18,24-26H,6,9H2/t10?,16-,17?,18?/m0/s1.
What are the key properties of (3S)-3-(5,6-dichloro-2-phenoxybenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol?
(3S)-3-(5,6-dichloro-2-phenoxybenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 409.27 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5,6-dichloro-2-phenoxybenzimidazol-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 67654419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).