ethynylbenzene;2-iodo-5-methoxyaniline;5-methoxy-2-(2-phenylethynyl)aniline

C30H27IN2O2 — CID 158836117

IUPACethynylbenzene;2-iodo-5-methoxyaniline;5-methoxy-2-(2-phenylethynyl)aniline
SMILESC#Cc1ccccc1.COc1ccc(C#Cc2ccccc2)c(N)c1.COc1ccc(I)c(N)c1
InChIInChI=1S/C15H13NO.C8H6.C7H8INO/c1-17-14-10-9-13(15(16)11-14)8-7-12-5-3-2-4-6-12;1-2-8-6-4-3-5-7-8;1-10-5-2-3-6(8)7(9)4-5/h2-6,9-11H,16H2,1H3;1,3-7H;2-4H,9H2,1H3
InChIKeyIXQUNTNTVNHWRP-UHFFFAOYSA-N
MW574.46 g/mol
LogP6.23
Rot. Bonds2

About ethynylbenzene;2-iodo-5-methoxyaniline;5-methoxy-2-(2-phenylethynyl)aniline

ethynylbenzene;2-iodo-5-methoxyaniline;5-methoxy-2-(2-phenylethynyl)aniline (PubChem CID 158836117) has the molecular formula C30H27IN2O2 and a molecular weight of 574.46 g/mol. Its IUPAC name is ethynylbenzene;2-iodo-5-methoxyaniline;5-methoxy-2-(2-phenylethynyl)aniline.

Molecular Properties

Compound Nameethynylbenzene;2-iodo-5-methoxyaniline;5-methoxy-2-(2-phenylethynyl)aniline
PubChem CID158836117
Molecular FormulaC30H27IN2O2
Molecular Weight574.46 g/mol
Exact Mass574.11
IUPAC Nameethynylbenzene;2-iodo-5-methoxyaniline;5-methoxy-2-(2-phenylethynyl)aniline
SMILESC#Cc1ccccc1.COc1ccc(C#Cc2ccccc2)c(N)c1.COc1ccc(I)c(N)c1
InChIInChI=1S/C15H13NO.C8H6.C7H8INO/c1-17-14-10-9-13(15(16)11-14)8-7-12-5-3-2-4-6-12;1-2-8-6-4-3-5-7-8;1-10-5-2-3-6(8)7(9)4-5/h2-6,9-11H,16H2,1H3;1,3-7H;2-4H,9H2,1H3
InChIKeyIXQUNTNTVNHWRP-UHFFFAOYSA-N
XLogP6.23
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.46
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-5-methoxyaniline
CID 11139508
2-[2-(4-methoxyphenyl)ethynyl]-5-methylaniline
CID 18738935
1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 25117715
1-bromo-4-methoxybenzene;ethynylbenzene
CID 158646754
2-(4-methoxyphenyl)-3-(2-phenylethynyl)aniline
CID 141396023
5-bromo-2-(2-phenylethynyl)aniline
CID 42642747
1-ethynyl-4-methoxy-2-phenylbenzene
CID 101442294
(NE)-N-[[5-methoxy-2-(2-phenylethynyl)phenyl]methylidene]hydroxylamine
CID 138968112
1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene
CID 170457008
1-ethynyl-4-[2-(4-methoxyphenyl)ethynyl]-2-methylbenzene
CID 141349431
4-ethynyl-2-phenyl-1-(2-phenylethynyl)benzene
CID 173472168
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723

Frequently Asked Questions

What is the IUPAC name of ethynylbenzene;2-iodo-5-methoxyaniline;5-methoxy-2-(2-phenylethynyl)aniline?
The IUPAC name of ethynylbenzene;2-iodo-5-methoxyaniline;5-methoxy-2-(2-phenylethynyl)aniline (CID 158836117) is ethynylbenzene;2-iodo-5-methoxyaniline;5-methoxy-2-(2-phenylethynyl)aniline.
What is the SMILES notation for ethynylbenzene;2-iodo-5-methoxyaniline;5-methoxy-2-(2-phenylethynyl)aniline?
The canonical SMILES for ethynylbenzene;2-iodo-5-methoxyaniline;5-methoxy-2-(2-phenylethynyl)aniline is C#Cc1ccccc1.COc1ccc(C#Cc2ccccc2)c(N)c1.COc1ccc(I)c(N)c1.
What is the InChIKey of ethynylbenzene;2-iodo-5-methoxyaniline;5-methoxy-2-(2-phenylethynyl)aniline?
The InChIKey is IXQUNTNTVNHWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO.C8H6.C7H8INO/c1-17-14-10-9-13(15(16)11-14)8-7-12-5-3-2-4-6-12;1-2-8-6-4-3-5-7-8;1-10-5-2-3-6(8)7(9)4-5/h2-6,9-11H,16H2,1H3;1,3-7H;2-4H,9H2,1H3.
What are the key properties of ethynylbenzene;2-iodo-5-methoxyaniline;5-methoxy-2-(2-phenylethynyl)aniline?
ethynylbenzene;2-iodo-5-methoxyaniline;5-methoxy-2-(2-phenylethynyl)aniline has a molecular weight of 574.46 g/mol, XLogP of 6.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethynylbenzene;2-iodo-5-methoxyaniline;5-methoxy-2-(2-phenylethynyl)aniline is sourced from PubChem (CID 158836117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).