1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(1-methoxycyclobutyl)propan-2-ol

C16H21ClO3 — CID 103560234

IUPAC1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(1-methoxycyclobutyl)propan-2-ol
SMILESCOC1(CC(O)Cc2cc(Cl)cc3c2OCC3)CCC1
InChIInChI=1S/C16H21ClO3/c1-19-16(4-2-5-16)10-14(18)9-12-8-13(17)7-11-3-6-20-15(11)12/h7-8,14,18H,2-6,9-10H2,1H3
InChIKeyPVBMKJPBVRWXGH-UHFFFAOYSA-N
MW296.79 g/mol
LogP3.14
Rot. Bonds5

About 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(1-methoxycyclobutyl)propan-2-ol

1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(1-methoxycyclobutyl)propan-2-ol (PubChem CID 103560234) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(1-methoxycyclobutyl)propan-2-ol.

Molecular Properties

Compound Name1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(1-methoxycyclobutyl)propan-2-ol
PubChem CID103560234
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Name1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(1-methoxycyclobutyl)propan-2-ol
SMILESCOC1(CC(O)Cc2cc(Cl)cc3c2OCC3)CCC1
InChIInChI=1S/C16H21ClO3/c1-19-16(4-2-5-16)10-14(18)9-12-8-13(17)7-11-3-6-20-15(11)12/h7-8,14,18H,2-6,9-10H2,1H3
InChIKeyPVBMKJPBVRWXGH-UHFFFAOYSA-N
XLogP3.14
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(1-methoxycyclobutyl)propan-2-ol?
The IUPAC name of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(1-methoxycyclobutyl)propan-2-ol (CID 103560234) is 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(1-methoxycyclobutyl)propan-2-ol.
What is the SMILES notation for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(1-methoxycyclobutyl)propan-2-ol?
The canonical SMILES for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(1-methoxycyclobutyl)propan-2-ol is COC1(CC(O)Cc2cc(Cl)cc3c2OCC3)CCC1.
What is the InChIKey of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(1-methoxycyclobutyl)propan-2-ol?
The InChIKey is PVBMKJPBVRWXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3/c1-19-16(4-2-5-16)10-14(18)9-12-8-13(17)7-11-3-6-20-15(11)12/h7-8,14,18H,2-6,9-10H2,1H3.
What are the key properties of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(1-methoxycyclobutyl)propan-2-ol?
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(1-methoxycyclobutyl)propan-2-ol has a molecular weight of 296.79 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(1-methoxycyclobutyl)propan-2-ol is sourced from PubChem (CID 103560234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).