4-(imidazol-1-ylmethyl)-2-(2-methoxy-4-prop-1-enylphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzonitrile

C42H38N6O3 — CID 158622126

IUPAC4-(imidazol-1-ylmethyl)-2-(2-methoxy-4-prop-1-enylphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzonitrile
SMILESCC=Cc1ccc(Oc2cc(Cn3ccnc3)ccc2C#N)c(OC)c1.N#Cc1ccc(Cn2ccnc2)cc1Oc1ccc2c(c1)CCCC2
InChIInChI=1S/C21H19N3O2.C21H19N3O/c1-3-4-16-6-8-19(21(11-16)25-2)26-20-12-17(5-7-18(20)13-22)14-24-10-9-23-15-24;22-13-19-6-5-16(14-24-10-9-23-15-24)11-21(19)25-20-8-7-17-3-1-2-4-18(17)12-20/h3-12,15H,14H2,1-2H3;5-12,15H,1-4,14H2
InChIKeyHYDCLMXFWSYAFE-UHFFFAOYSA-N
MW674.81 g/mol
LogP9.11
Rot. Bonds10

About 4-(imidazol-1-ylmethyl)-2-(2-methoxy-4-prop-1-enylphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzonitrile

4-(imidazol-1-ylmethyl)-2-(2-methoxy-4-prop-1-enylphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzonitrile (PubChem CID 158622126) has the molecular formula C42H38N6O3 and a molecular weight of 674.81 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)-2-(2-methoxy-4-prop-1-enylphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzonitrile.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)-2-(2-methoxy-4-prop-1-enylphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzonitrile
PubChem CID158622126
Molecular FormulaC42H38N6O3
Molecular Weight674.81 g/mol
Exact Mass674.30
IUPAC Name4-(imidazol-1-ylmethyl)-2-(2-methoxy-4-prop-1-enylphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzonitrile
SMILESCC=Cc1ccc(Oc2cc(Cn3ccnc3)ccc2C#N)c(OC)c1.N#Cc1ccc(Cn2ccnc2)cc1Oc1ccc2c(c1)CCCC2
InChIInChI=1S/C21H19N3O2.C21H19N3O/c1-3-4-16-6-8-19(21(11-16)25-2)26-20-12-17(5-7-18(20)13-22)14-24-10-9-23-15-24;22-13-19-6-5-16(14-24-10-9-23-15-24)11-21(19)25-20-8-7-17-3-1-2-4-18(17)12-20/h3-12,15H,14H2,1-2H3;5-12,15H,1-4,14H2
InChIKeyHYDCLMXFWSYAFE-UHFFFAOYSA-N
XLogP9.11
TPSA110.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.81
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-(imidazol-1-ylmethyl)-2-(2-methoxy-4-prop-1-enylphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzonitrile with MolForge

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Related Compounds

2-fluoro-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-naphthalen-2-yloxybenzonitrile;hydrochloride
CID 160745786
2-(2-chloro-4-methoxyphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-phenoxybenzonitrile;4-(imidazol-1-ylmethyl)-2-(2-phenylphenoxy)benzonitrile
CID 159907862
4-(imidazol-1-ylmethyl)-2-(2-iodophenoxy)benzonitrile
CID 54491943
2-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxybenzonitrile
CID 81305874
2-[3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy]-4-(imidazol-1-ylmethyl)benzonitrile
CID 10862882
2-(2-acetylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 160758157
4-(imidazol-1-ylmethyl)-2-(4-phenylbutoxy)benzonitrile;hydrochloride
CID 70246972
4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile
CID 16762075
1-[(2,5-dimethoxyphenyl)methyl]imidazole
CID 82079239
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
(1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 99696414
5-[2-[4-(imidazol-1-ylmethyl)-2-methylphenyl]ethynyl]-2-propan-2-yloxybenzonitrile
CID 57331754

Frequently Asked Questions

What is the IUPAC name of 4-(imidazol-1-ylmethyl)-2-(2-methoxy-4-prop-1-enylphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzonitrile?
The IUPAC name of 4-(imidazol-1-ylmethyl)-2-(2-methoxy-4-prop-1-enylphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzonitrile (CID 158622126) is 4-(imidazol-1-ylmethyl)-2-(2-methoxy-4-prop-1-enylphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzonitrile.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)-2-(2-methoxy-4-prop-1-enylphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzonitrile?
The canonical SMILES for 4-(imidazol-1-ylmethyl)-2-(2-methoxy-4-prop-1-enylphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzonitrile is CC=Cc1ccc(Oc2cc(Cn3ccnc3)ccc2C#N)c(OC)c1.N#Cc1ccc(Cn2ccnc2)cc1Oc1ccc2c(c1)CCCC2.
What is the InChIKey of 4-(imidazol-1-ylmethyl)-2-(2-methoxy-4-prop-1-enylphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzonitrile?
The InChIKey is HYDCLMXFWSYAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2.C21H19N3O/c1-3-4-16-6-8-19(21(11-16)25-2)26-20-12-17(5-7-18(20)13-22)14-24-10-9-23-15-24;22-13-19-6-5-16(14-24-10-9-23-15-24)11-21(19)25-20-8-7-17-3-1-2-4-18(17)12-20/h3-12,15H,14H2,1-2H3;5-12,15H,1-4,14H2.
What are the key properties of 4-(imidazol-1-ylmethyl)-2-(2-methoxy-4-prop-1-enylphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzonitrile?
4-(imidazol-1-ylmethyl)-2-(2-methoxy-4-prop-1-enylphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzonitrile has a molecular weight of 674.81 g/mol, XLogP of 9.11, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)-2-(2-methoxy-4-prop-1-enylphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzonitrile is sourced from PubChem (CID 158622126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).