7-imino-1-(4-methoxyphenyl)heptane-1,6-dione

C14H17NO3 — CID 135225539

IUPAC7-imino-1-(4-methoxyphenyl)heptane-1,6-dione
SMILES[H]/N=C/C(=O)CCCCC(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H17NO3/c1-18-13-8-6-11(7-9-13)14(17)5-3-2-4-12(16)10-15/h6-10,15H,2-5H2,1H3/b15-10+
InChIKeyFPJPEFPHIRGSTR-XNTDXEJSSA-N
MW247.29 g/mol
LogP2.66
Rot. Bonds8

About 7-imino-1-(4-methoxyphenyl)heptane-1,6-dione

7-imino-1-(4-methoxyphenyl)heptane-1,6-dione (PubChem CID 135225539) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 7-imino-1-(4-methoxyphenyl)heptane-1,6-dione.

Molecular Properties

Compound Name7-imino-1-(4-methoxyphenyl)heptane-1,6-dione
PubChem CID135225539
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name7-imino-1-(4-methoxyphenyl)heptane-1,6-dione
SMILES[H]/N=C/C(=O)CCCCC(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H17NO3/c1-18-13-8-6-11(7-9-13)14(17)5-3-2-4-12(16)10-15/h6-10,15H,2-5H2,1H3/b15-10+
InChIKeyFPJPEFPHIRGSTR-XNTDXEJSSA-N
XLogP2.66
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 3499009
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
N-methoxy-5-(4-methoxyphenyl)-5-oxopentanamide
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1-(4-methoxyphenyl)-8-methylnonane-1,7-dione
CID 70230200
1-(4-methoxyphenyl)hex-4-yn-1-one
CID 104803009
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
1-(4-methoxyphenyl)-5-methylhex-4-en-1-one
CID 11160278
N-(4,4-dimethylpentyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 110617824
N-(2-cyanopropan-2-yl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 110615072
5-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-5-oxopentanamide
CID 110298184
N-(4-anilinophenyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 52710157

Frequently Asked Questions

What is the IUPAC name of 7-imino-1-(4-methoxyphenyl)heptane-1,6-dione?
The IUPAC name of 7-imino-1-(4-methoxyphenyl)heptane-1,6-dione (CID 135225539) is 7-imino-1-(4-methoxyphenyl)heptane-1,6-dione.
What is the SMILES notation for 7-imino-1-(4-methoxyphenyl)heptane-1,6-dione?
The canonical SMILES for 7-imino-1-(4-methoxyphenyl)heptane-1,6-dione is [H]/N=C/C(=O)CCCCC(=O)c1ccc(OC)cc1.
What is the InChIKey of 7-imino-1-(4-methoxyphenyl)heptane-1,6-dione?
The InChIKey is FPJPEFPHIRGSTR-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H17NO3/c1-18-13-8-6-11(7-9-13)14(17)5-3-2-4-12(16)10-15/h6-10,15H,2-5H2,1H3/b15-10+.
What are the key properties of 7-imino-1-(4-methoxyphenyl)heptane-1,6-dione?
7-imino-1-(4-methoxyphenyl)heptane-1,6-dione has a molecular weight of 247.29 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-imino-1-(4-methoxyphenyl)heptane-1,6-dione is sourced from PubChem (CID 135225539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).