ethane;2-iodo-4-phenylphenol;(5-phenyl-1-benzofuran-2-yl)methanol;prop-2-yn-1-ol

C34H37IO4 — CID 159906082

IUPACethane;2-iodo-4-phenylphenol;(5-phenyl-1-benzofuran-2-yl)methanol;prop-2-yn-1-ol
SMILESC#CCO.CC.CC.OCc1cc2cc(-c3ccccc3)ccc2o1.Oc1ccc(-c2ccccc2)cc1I
InChIInChI=1S/C15H12O2.C12H9IO.C3H4O.2C2H6/c16-10-14-9-13-8-12(6-7-15(13)17-14)11-4-2-1-3-5-11;13-11-8-10(6-7-12(11)14)9-4-2-1-3-5-9;1-2-3-4;2*1-2/h1-9,16H,10H2;1-8,14H;1,4H,3H2;2*1-2H3
InChIKeyNWOYOKXSVJDDQU-UHFFFAOYSA-N
MW636.57 g/mol
LogP8.92
Rot. Bonds3

About ethane;2-iodo-4-phenylphenol;(5-phenyl-1-benzofuran-2-yl)methanol;prop-2-yn-1-ol

ethane;2-iodo-4-phenylphenol;(5-phenyl-1-benzofuran-2-yl)methanol;prop-2-yn-1-ol (PubChem CID 159906082) has the molecular formula C34H37IO4 and a molecular weight of 636.57 g/mol. Its IUPAC name is ethane;2-iodo-4-phenylphenol;(5-phenyl-1-benzofuran-2-yl)methanol;prop-2-yn-1-ol.

Molecular Properties

Compound Nameethane;2-iodo-4-phenylphenol;(5-phenyl-1-benzofuran-2-yl)methanol;prop-2-yn-1-ol
PubChem CID159906082
Molecular FormulaC34H37IO4
Molecular Weight636.57 g/mol
Exact Mass636.17
IUPAC Nameethane;2-iodo-4-phenylphenol;(5-phenyl-1-benzofuran-2-yl)methanol;prop-2-yn-1-ol
SMILESC#CCO.CC.CC.OCc1cc2cc(-c3ccccc3)ccc2o1.Oc1ccc(-c2ccccc2)cc1I
InChIInChI=1S/C15H12O2.C12H9IO.C3H4O.2C2H6/c16-10-14-9-13-8-12(6-7-15(13)17-14)11-4-2-1-3-5-11;13-11-8-10(6-7-12(11)14)9-4-2-1-3-5-9;1-2-3-4;2*1-2/h1-9,16H,10H2;1-8,14H;1,4H,3H2;2*1-2H3
InChIKeyNWOYOKXSVJDDQU-UHFFFAOYSA-N
XLogP8.92
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.57
LogP ≤ 58.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-phenyl-1-benzofuran-2-yl)acetic acid
CID 82177271
1-hydroxy-3-(5-phenyl-1-benzofuran-2-yl)propan-2-one
CID 132579909
3-iodo-6-phenylchromen-2-one
CID 71734439
3-(2-decyl-1-benzofuran-5-yl)phenol
CID 102136549
3-(4-methylphenyl)-6-phenylchromen-2-one
CID 89166486
3-[2-(3-hydroxypropyl)-1-benzofuran-5-yl]benzonitrile
CID 22274607
(5-phenyl-1,3-benzoxazol-2-yl)methanol
CID 22062842
2-(4-methoxyphenyl)-5-phenyl-1-benzofuran
CID 66549379
[5-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-1-benzofuran-2-yl]methanol
CID 168579198
2-methyl-4-(4-phenylphenyl)phenol
CID 83131251
[5-[2-(methylamino)ethylamino]-1-benzofuran-2-yl]methanol
CID 69144825
3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylanilino)methyl]pyran-4-one
CID 123947516

Frequently Asked Questions

What is the IUPAC name of ethane;2-iodo-4-phenylphenol;(5-phenyl-1-benzofuran-2-yl)methanol;prop-2-yn-1-ol?
The IUPAC name of ethane;2-iodo-4-phenylphenol;(5-phenyl-1-benzofuran-2-yl)methanol;prop-2-yn-1-ol (CID 159906082) is ethane;2-iodo-4-phenylphenol;(5-phenyl-1-benzofuran-2-yl)methanol;prop-2-yn-1-ol.
What is the SMILES notation for ethane;2-iodo-4-phenylphenol;(5-phenyl-1-benzofuran-2-yl)methanol;prop-2-yn-1-ol?
The canonical SMILES for ethane;2-iodo-4-phenylphenol;(5-phenyl-1-benzofuran-2-yl)methanol;prop-2-yn-1-ol is C#CCO.CC.CC.OCc1cc2cc(-c3ccccc3)ccc2o1.Oc1ccc(-c2ccccc2)cc1I.
What is the InChIKey of ethane;2-iodo-4-phenylphenol;(5-phenyl-1-benzofuran-2-yl)methanol;prop-2-yn-1-ol?
The InChIKey is NWOYOKXSVJDDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2.C12H9IO.C3H4O.2C2H6/c16-10-14-9-13-8-12(6-7-15(13)17-14)11-4-2-1-3-5-11;13-11-8-10(6-7-12(11)14)9-4-2-1-3-5-9;1-2-3-4;2*1-2/h1-9,16H,10H2;1-8,14H;1,4H,3H2;2*1-2H3.
What are the key properties of ethane;2-iodo-4-phenylphenol;(5-phenyl-1-benzofuran-2-yl)methanol;prop-2-yn-1-ol?
ethane;2-iodo-4-phenylphenol;(5-phenyl-1-benzofuran-2-yl)methanol;prop-2-yn-1-ol has a molecular weight of 636.57 g/mol, XLogP of 8.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-iodo-4-phenylphenol;(5-phenyl-1-benzofuran-2-yl)methanol;prop-2-yn-1-ol is sourced from PubChem (CID 159906082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).