[1-[4-[2-[[(3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-benzimidazol-5-yl]phenyl]cyclopropyl]methanol

C27H33ClN2O5 — CID 176557936

IUPAC[1-[4-[2-[[(3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-benzimidazol-5-yl]phenyl]cyclopropyl]methanol
SMILESCCCCOC1CO[C@H]2[C@@H]1OC[C@H]2OC1Nc2cc(Cl)c(-c3ccc(C4(CO)CC4)cc3)cc2N1
InChIInChI=1S/C27H33ClN2O5/c1-2-3-10-32-22-13-33-25-23(14-34-24(22)25)35-26-29-20-11-18(19(28)12-21(20)30-26)16-4-6-17(7-5-16)27(15-31)8-9-27/h4-7,11-12,22-26,29-31H,2-3,8-10,13-15H2,1H3/t22?,23-,24-,25-,26?/m1/s1
InChIKeyRHJSQLNYXICTSX-KXHWFKONSA-N
MW501.02 g/mol
LogP4.52
Rot. Bonds9

About [1-[4-[2-[[(3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-benzimidazol-5-yl]phenyl]cyclopropyl]methanol

[1-[4-[2-[[(3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-benzimidazol-5-yl]phenyl]cyclopropyl]methanol (PubChem CID 176557936) has the molecular formula C27H33ClN2O5 and a molecular weight of 501.02 g/mol. Its IUPAC name is [1-[4-[2-[[(3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-benzimidazol-5-yl]phenyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[4-[2-[[(3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-benzimidazol-5-yl]phenyl]cyclopropyl]methanol
PubChem CID176557936
Molecular FormulaC27H33ClN2O5
Molecular Weight501.02 g/mol
Exact Mass500.21
IUPAC Name[1-[4-[2-[[(3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-benzimidazol-5-yl]phenyl]cyclopropyl]methanol
SMILESCCCCOC1CO[C@H]2[C@@H]1OC[C@H]2OC1Nc2cc(Cl)c(-c3ccc(C4(CO)CC4)cc3)cc2N1
InChIInChI=1S/C27H33ClN2O5/c1-2-3-10-32-22-13-33-25-23(14-34-24(22)25)35-26-29-20-11-18(19(28)12-21(20)30-26)16-4-6-17(7-5-16)27(15-31)8-9-27/h4-7,11-12,22-26,29-31H,2-3,8-10,13-15H2,1H3/t22?,23-,24-,25-,26?/m1/s1
InChIKeyRHJSQLNYXICTSX-KXHWFKONSA-N
XLogP4.52
TPSA81.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.02
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [1-[4-[2-[[(3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-benzimidazol-5-yl]phenyl]cyclopropyl]methanol with MolForge

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Related Compounds

(3R,3aR,6R,6aR)-6-[[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-6-methyl-2,3-dihydro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118640081
(3aR,6aR)-6-[[5-chloro-6-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-2,3-dihydro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 165117304

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-[[(3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-benzimidazol-5-yl]phenyl]cyclopropyl]methanol?
The IUPAC name of [1-[4-[2-[[(3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-benzimidazol-5-yl]phenyl]cyclopropyl]methanol (CID 176557936) is [1-[4-[2-[[(3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-benzimidazol-5-yl]phenyl]cyclopropyl]methanol.
What is the SMILES notation for [1-[4-[2-[[(3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-benzimidazol-5-yl]phenyl]cyclopropyl]methanol?
The canonical SMILES for [1-[4-[2-[[(3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-benzimidazol-5-yl]phenyl]cyclopropyl]methanol is CCCCOC1CO[C@H]2[C@@H]1OC[C@H]2OC1Nc2cc(Cl)c(-c3ccc(C4(CO)CC4)cc3)cc2N1.
What is the InChIKey of [1-[4-[2-[[(3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-benzimidazol-5-yl]phenyl]cyclopropyl]methanol?
The InChIKey is RHJSQLNYXICTSX-KXHWFKONSA-N. The full InChI is InChI=1S/C27H33ClN2O5/c1-2-3-10-32-22-13-33-25-23(14-34-24(22)25)35-26-29-20-11-18(19(28)12-21(20)30-26)16-4-6-17(7-5-16)27(15-31)8-9-27/h4-7,11-12,22-26,29-31H,2-3,8-10,13-15H2,1H3/t22?,23-,24-,25-,26?/m1/s1.
What are the key properties of [1-[4-[2-[[(3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-benzimidazol-5-yl]phenyl]cyclopropyl]methanol?
[1-[4-[2-[[(3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-benzimidazol-5-yl]phenyl]cyclopropyl]methanol has a molecular weight of 501.02 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-[[(3aR,6R,6aR)-3-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-2,3-dihydro-1H-benzimidazol-5-yl]phenyl]cyclopropyl]methanol is sourced from PubChem (CID 176557936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).