N-(3-butyl-4-cyano-6-methoxyisochromen-1-ylidene)pentanamide

C20H24N2O3 — CID 101156062

IUPACN-(3-butyl-4-cyano-6-methoxyisochromen-1-ylidene)pentanamide
SMILESCCCCC(=O)/N=c1\oc(CCCC)c(C#N)c2cc(OC)ccc12
InChIInChI=1S/C20H24N2O3/c1-4-6-8-18-17(13-21)16-12-14(24-3)10-11-15(16)20(25-18)22-19(23)9-7-5-2/h10-12H,4-9H2,1-3H3/b22-20-
InChIKeyDJNGBKITDUYKPV-XDOYNYLZSA-N
MW340.42 g/mol
LogP4.27
Rot. Bonds7

About N-(3-butyl-4-cyano-6-methoxyisochromen-1-ylidene)pentanamide

N-(3-butyl-4-cyano-6-methoxyisochromen-1-ylidene)pentanamide (PubChem CID 101156062) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is N-(3-butyl-4-cyano-6-methoxyisochromen-1-ylidene)pentanamide.

Molecular Properties

Compound NameN-(3-butyl-4-cyano-6-methoxyisochromen-1-ylidene)pentanamide
PubChem CID101156062
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC NameN-(3-butyl-4-cyano-6-methoxyisochromen-1-ylidene)pentanamide
SMILESCCCCC(=O)/N=c1\oc(CCCC)c(C#N)c2cc(OC)ccc12
InChIInChI=1S/C20H24N2O3/c1-4-6-8-18-17(13-21)16-12-14(24-3)10-11-15(16)20(25-18)22-19(23)9-7-5-2/h10-12H,4-9H2,1-3H3/b22-20-
InChIKeyDJNGBKITDUYKPV-XDOYNYLZSA-N
XLogP4.27
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[Cyano-(7-methoxy-3,4-dihydronaphthalen-1-yl)methyl] butanoate
CID 141402606
N-(3-butyl-4-cyanoisochromen-1-ylidene)pentanamide
CID 101156061
N-(3-butyl-4-cyano-6,7,8-trimethoxyisochromen-1-ylidene)pentanamide
CID 101156063
2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-methoxyphenyl]benzonitrile
CID 122217944

Frequently Asked Questions

What is the IUPAC name of N-(3-butyl-4-cyano-6-methoxyisochromen-1-ylidene)pentanamide?
The IUPAC name of N-(3-butyl-4-cyano-6-methoxyisochromen-1-ylidene)pentanamide (CID 101156062) is N-(3-butyl-4-cyano-6-methoxyisochromen-1-ylidene)pentanamide.
What is the SMILES notation for N-(3-butyl-4-cyano-6-methoxyisochromen-1-ylidene)pentanamide?
The canonical SMILES for N-(3-butyl-4-cyano-6-methoxyisochromen-1-ylidene)pentanamide is CCCCC(=O)/N=c1\oc(CCCC)c(C#N)c2cc(OC)ccc12.
What is the InChIKey of N-(3-butyl-4-cyano-6-methoxyisochromen-1-ylidene)pentanamide?
The InChIKey is DJNGBKITDUYKPV-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-4-6-8-18-17(13-21)16-12-14(24-3)10-11-15(16)20(25-18)22-19(23)9-7-5-2/h10-12H,4-9H2,1-3H3/b22-20-.
What are the key properties of N-(3-butyl-4-cyano-6-methoxyisochromen-1-ylidene)pentanamide?
N-(3-butyl-4-cyano-6-methoxyisochromen-1-ylidene)pentanamide has a molecular weight of 340.42 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butyl-4-cyano-6-methoxyisochromen-1-ylidene)pentanamide is sourced from PubChem (CID 101156062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).