2-dec-1-en-3-yl-7-iodophenanthrene-9,10-dione

C24H25IO2 — CID 163627333

IUPAC2-dec-1-en-3-yl-7-iodophenanthrene-9,10-dione
SMILESC=CC(CCCCCCC)c1ccc2c(c1)C(=O)C(=O)c1cc(I)ccc1-2
InChIInChI=1S/C24H25IO2/c1-3-5-6-7-8-9-16(4-2)17-10-12-19-20-13-11-18(25)15-22(20)24(27)23(26)21(19)14-17/h4,10-16H,2-3,5-9H2,1H3
InChIKeyHTCZGLFFYLJQQT-UHFFFAOYSA-N
MW472.37 g/mol
LogP6.97
Rot. Bonds8

About 2-dec-1-en-3-yl-7-iodophenanthrene-9,10-dione

2-dec-1-en-3-yl-7-iodophenanthrene-9,10-dione (PubChem CID 163627333) has the molecular formula C24H25IO2 and a molecular weight of 472.37 g/mol. Its IUPAC name is 2-dec-1-en-3-yl-7-iodophenanthrene-9,10-dione.

Molecular Properties

Compound Name2-dec-1-en-3-yl-7-iodophenanthrene-9,10-dione
PubChem CID163627333
Molecular FormulaC24H25IO2
Molecular Weight472.37 g/mol
Exact Mass472.09
IUPAC Name2-dec-1-en-3-yl-7-iodophenanthrene-9,10-dione
SMILESC=CC(CCCCCCC)c1ccc2c(c1)C(=O)C(=O)c1cc(I)ccc1-2
InChIInChI=1S/C24H25IO2/c1-3-5-6-7-8-9-16(4-2)17-10-12-19-20-13-11-18(25)15-22(20)24(27)23(26)21(19)14-17/h4,10-16H,2-3,5-9H2,1H3
InChIKeyHTCZGLFFYLJQQT-UHFFFAOYSA-N
XLogP6.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.37
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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1-(4-iodophenyl)heptan-1-amine
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1-dodecan-6-yl-2,4-diiodobenzene
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1-(4-iodophenyl)-N-methyldecan-1-amine
CID 115831490
N-[1-(4-iodophenyl)ethyl]hexan-1-amine
CID 43769665
1-iodo-4-(1-phenylheptyl)benzene tetrafluoroborate
CID 174509361
7-(1-hydroxyhexyl)naphthalene-1,2-dione
CID 174649774

Frequently Asked Questions

What is the IUPAC name of 2-dec-1-en-3-yl-7-iodophenanthrene-9,10-dione?
The IUPAC name of 2-dec-1-en-3-yl-7-iodophenanthrene-9,10-dione (CID 163627333) is 2-dec-1-en-3-yl-7-iodophenanthrene-9,10-dione.
What is the SMILES notation for 2-dec-1-en-3-yl-7-iodophenanthrene-9,10-dione?
The canonical SMILES for 2-dec-1-en-3-yl-7-iodophenanthrene-9,10-dione is C=CC(CCCCCCC)c1ccc2c(c1)C(=O)C(=O)c1cc(I)ccc1-2.
What is the InChIKey of 2-dec-1-en-3-yl-7-iodophenanthrene-9,10-dione?
The InChIKey is HTCZGLFFYLJQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25IO2/c1-3-5-6-7-8-9-16(4-2)17-10-12-19-20-13-11-18(25)15-22(20)24(27)23(26)21(19)14-17/h4,10-16H,2-3,5-9H2,1H3.
What are the key properties of 2-dec-1-en-3-yl-7-iodophenanthrene-9,10-dione?
2-dec-1-en-3-yl-7-iodophenanthrene-9,10-dione has a molecular weight of 472.37 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dec-1-en-3-yl-7-iodophenanthrene-9,10-dione is sourced from PubChem (CID 163627333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).