(3S)-2,2-dimethyl-3-quinolin-2-yl-1-benzofuran-3-ol

C19H17NO2 — CID 682922

IUPAC(3S)-2,2-dimethyl-3-quinolin-2-yl-1-benzofuran-3-ol
SMILESCC1(C)Oc2ccccc2[C@]1(O)c1ccc2ccccc2n1
InChIInChI=1S/C19H17NO2/c1-18(2)19(21,14-8-4-6-10-16(14)22-18)17-12-11-13-7-3-5-9-15(13)20-17/h3-12,21H,1-2H3/t19-/m0/s1
InChIKeyVMVOHCXJMWLUFC-IBGZPJMESA-N
MW291.35 g/mol
LogP3.64
Rot. Bonds1

About (3S)-2,2-dimethyl-3-quinolin-2-yl-1-benzofuran-3-ol

(3S)-2,2-dimethyl-3-quinolin-2-yl-1-benzofuran-3-ol (PubChem CID 682922) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-quinolin-2-yl-1-benzofuran-3-ol.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-3-quinolin-2-yl-1-benzofuran-3-ol
PubChem CID682922
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name(3S)-2,2-dimethyl-3-quinolin-2-yl-1-benzofuran-3-ol
SMILESCC1(C)Oc2ccccc2[C@]1(O)c1ccc2ccccc2n1
InChIInChI=1S/C19H17NO2/c1-18(2)19(21,14-8-4-6-10-16(14)22-18)17-12-11-13-7-3-5-9-15(13)20-17/h3-12,21H,1-2H3/t19-/m0/s1
InChIKeyVMVOHCXJMWLUFC-IBGZPJMESA-N
XLogP3.64
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-2,2-dimethyl-3-quinolin-2-yl-1,4-benzodioxin-3-ol
CID 2303816
ethane;2,2,3,3-tetramethyl-1-benzofuran
CID 144945453
methyl(quinolin-2-yl)phosphane;hydrochloride
CID 173297275
(2-methyl-3-quinolin-2-yl-2H-1,4-benzodioxin-3-yl) acetate
CID 23770695
N-(3-hydroxy-5-methyl-4-oxo-5-quinolin-2-ylfuran-2-yl)acetamide
CID 140833669
2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)quinoline
CID 138573520
ethane;2,2,3,3,4,5,5-heptamethyl-1,4-benzoxazepine
CID 54278452
2-(1-adamantyl)quinoline
CID 3122842
2-(8,8,14,14-tetramethyl-1-sulfanylidene-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)quinoline
CID 156655377
17,17-dimethyl-9,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 164705526
9,9-dimethylfluorene;ethane;quinoline
CID 159714824
22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1,8,15-triol
CID 14974881

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-3-quinolin-2-yl-1-benzofuran-3-ol?
The IUPAC name of (3S)-2,2-dimethyl-3-quinolin-2-yl-1-benzofuran-3-ol (CID 682922) is (3S)-2,2-dimethyl-3-quinolin-2-yl-1-benzofuran-3-ol.
What is the SMILES notation for (3S)-2,2-dimethyl-3-quinolin-2-yl-1-benzofuran-3-ol?
The canonical SMILES for (3S)-2,2-dimethyl-3-quinolin-2-yl-1-benzofuran-3-ol is CC1(C)Oc2ccccc2[C@]1(O)c1ccc2ccccc2n1.
What is the InChIKey of (3S)-2,2-dimethyl-3-quinolin-2-yl-1-benzofuran-3-ol?
The InChIKey is VMVOHCXJMWLUFC-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17NO2/c1-18(2)19(21,14-8-4-6-10-16(14)22-18)17-12-11-13-7-3-5-9-15(13)20-17/h3-12,21H,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-3-quinolin-2-yl-1-benzofuran-3-ol?
(3S)-2,2-dimethyl-3-quinolin-2-yl-1-benzofuran-3-ol has a molecular weight of 291.35 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-3-quinolin-2-yl-1-benzofuran-3-ol is sourced from PubChem (CID 682922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).