dec-1-yne;4-hydroxy-3-iodobenzonitrile;2-octyl-1-benzofuran-5-carbonitrile;(2-octyl-1-benzofuran-5-yl)methanamine

C51H68IN3O3 — CID 162241673

IUPACdec-1-yne;4-hydroxy-3-iodobenzonitrile;2-octyl-1-benzofuran-5-carbonitrile;(2-octyl-1-benzofuran-5-yl)methanamine
SMILESC#CCCCCCCCC.CCCCCCCCc1cc2cc(C#N)ccc2o1.CCCCCCCCc1cc2cc(CN)ccc2o1.N#Cc1ccc(O)c(I)c1
InChIInChI=1S/C17H25NO.C17H21NO.C10H18.C7H4INO/c2*1-2-3-4-5-6-7-8-16-12-15-11-14(13-18)9-10-17(15)19-16;1-3-5-7-9-10-8-6-4-2;8-6-3-5(4-9)1-2-7(6)10/h9-12H,2-8,13,18H2,1H3;9-12H,2-8H2,1H3;1H,4-10H2,2H3;1-3,10H
InChIKeyZWUCGZQFEDNDND-UHFFFAOYSA-N
MW898.03 g/mol
LogP15.24
Rot. Bonds21

About dec-1-yne;4-hydroxy-3-iodobenzonitrile;2-octyl-1-benzofuran-5-carbonitrile;(2-octyl-1-benzofuran-5-yl)methanamine

dec-1-yne;4-hydroxy-3-iodobenzonitrile;2-octyl-1-benzofuran-5-carbonitrile;(2-octyl-1-benzofuran-5-yl)methanamine (PubChem CID 162241673) has the molecular formula C51H68IN3O3 and a molecular weight of 898.03 g/mol. Its IUPAC name is dec-1-yne;4-hydroxy-3-iodobenzonitrile;2-octyl-1-benzofuran-5-carbonitrile;(2-octyl-1-benzofuran-5-yl)methanamine.

Molecular Properties

Compound Namedec-1-yne;4-hydroxy-3-iodobenzonitrile;2-octyl-1-benzofuran-5-carbonitrile;(2-octyl-1-benzofuran-5-yl)methanamine
PubChem CID162241673
Molecular FormulaC51H68IN3O3
Molecular Weight898.03 g/mol
Exact Mass897.43
IUPAC Namedec-1-yne;4-hydroxy-3-iodobenzonitrile;2-octyl-1-benzofuran-5-carbonitrile;(2-octyl-1-benzofuran-5-yl)methanamine
SMILESC#CCCCCCCCC.CCCCCCCCc1cc2cc(C#N)ccc2o1.CCCCCCCCc1cc2cc(CN)ccc2o1.N#Cc1ccc(O)c(I)c1
InChIInChI=1S/C17H25NO.C17H21NO.C10H18.C7H4INO/c2*1-2-3-4-5-6-7-8-16-12-15-11-14(13-18)9-10-17(15)19-16;1-3-5-7-9-10-8-6-4-2;8-6-3-5(4-9)1-2-7(6)10/h9-12H,2-8,13,18H2,1H3;9-12H,2-8H2,1H3;1H,4-10H2,2H3;1-3,10H
InChIKeyZWUCGZQFEDNDND-UHFFFAOYSA-N
XLogP15.24
TPSA120.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.03
LogP ≤ 515.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1-benzofuran-5-carbonitrile
CID 69361525
4-(5-heptyl-1H-pyrazol-3-yl)benzonitrile;[4-(5-heptyl-1H-pyrazol-3-yl)phenyl]methanamine;methane;4-methoxybenzonitrile;non-1-yne
CID 160581261
(2-ethyl-1-benzofuran-5-yl)methanamine
CID 82411118
1-decyl-4-hept-6-ynylbenzene
CID 91331883
5-decyl-2-hydroxybenzonitrile
CID 21246706
3-(2-decyl-1-benzofuran-5-yl)phenol
CID 102136549
2-decyl-1-benzofuran
CID 15365265
4-heptylbenzonitrile
CID 575863
(2S,3S)-N-[(2-heptyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide
CID 58507026
[2-(ethylsulfanylmethyl)-1-benzofuran-5-yl]methanamine
CID 117175838
2-iodo-5-pentadecylphenol
CID 11953466
4-amino-3-dec-1-ynylbenzonitrile
CID 66988799

Frequently Asked Questions

What is the IUPAC name of dec-1-yne;4-hydroxy-3-iodobenzonitrile;2-octyl-1-benzofuran-5-carbonitrile;(2-octyl-1-benzofuran-5-yl)methanamine?
The IUPAC name of dec-1-yne;4-hydroxy-3-iodobenzonitrile;2-octyl-1-benzofuran-5-carbonitrile;(2-octyl-1-benzofuran-5-yl)methanamine (CID 162241673) is dec-1-yne;4-hydroxy-3-iodobenzonitrile;2-octyl-1-benzofuran-5-carbonitrile;(2-octyl-1-benzofuran-5-yl)methanamine.
What is the SMILES notation for dec-1-yne;4-hydroxy-3-iodobenzonitrile;2-octyl-1-benzofuran-5-carbonitrile;(2-octyl-1-benzofuran-5-yl)methanamine?
The canonical SMILES for dec-1-yne;4-hydroxy-3-iodobenzonitrile;2-octyl-1-benzofuran-5-carbonitrile;(2-octyl-1-benzofuran-5-yl)methanamine is C#CCCCCCCCC.CCCCCCCCc1cc2cc(C#N)ccc2o1.CCCCCCCCc1cc2cc(CN)ccc2o1.N#Cc1ccc(O)c(I)c1.
What is the InChIKey of dec-1-yne;4-hydroxy-3-iodobenzonitrile;2-octyl-1-benzofuran-5-carbonitrile;(2-octyl-1-benzofuran-5-yl)methanamine?
The InChIKey is ZWUCGZQFEDNDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO.C17H21NO.C10H18.C7H4INO/c2*1-2-3-4-5-6-7-8-16-12-15-11-14(13-18)9-10-17(15)19-16;1-3-5-7-9-10-8-6-4-2;8-6-3-5(4-9)1-2-7(6)10/h9-12H,2-8,13,18H2,1H3;9-12H,2-8H2,1H3;1H,4-10H2,2H3;1-3,10H.
What are the key properties of dec-1-yne;4-hydroxy-3-iodobenzonitrile;2-octyl-1-benzofuran-5-carbonitrile;(2-octyl-1-benzofuran-5-yl)methanamine?
dec-1-yne;4-hydroxy-3-iodobenzonitrile;2-octyl-1-benzofuran-5-carbonitrile;(2-octyl-1-benzofuran-5-yl)methanamine has a molecular weight of 898.03 g/mol, XLogP of 15.24, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dec-1-yne;4-hydroxy-3-iodobenzonitrile;2-octyl-1-benzofuran-5-carbonitrile;(2-octyl-1-benzofuran-5-yl)methanamine is sourced from PubChem (CID 162241673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).