6-[2-chloro-4-[[[(Z,4Z)-4-ethylidene-3-methyloct-5-enyl]-methylamino]methyl]phenoxy]pyridine-3-carbonitrile

C25H30ClN3O — CID 142890932

IUPAC6-[2-chloro-4-[[[(Z,4Z)-4-ethylidene-3-methyloct-5-enyl]-methylamino]methyl]phenoxy]pyridine-3-carbonitrile
SMILESC/C=C(\C=C/CC)C(C)CCN(C)Cc1ccc(Oc2ccc(C#N)cn2)c(Cl)c1
InChIInChI=1S/C25H30ClN3O/c1-5-7-8-22(6-2)19(3)13-14-29(4)18-20-9-11-24(23(26)15-20)30-25-12-10-21(16-27)17-28-25/h6-12,15,17,19H,5,13-14,18H2,1-4H3/b8-7-,22-6+
InChIKeyQEDDSFYKKQLWLZ-GHGRUSQESA-N
MW423.99 g/mol
LogP6.77
Rot. Bonds10

About 6-[2-chloro-4-[[[(Z,4Z)-4-ethylidene-3-methyloct-5-enyl]-methylamino]methyl]phenoxy]pyridine-3-carbonitrile

6-[2-chloro-4-[[[(Z,4Z)-4-ethylidene-3-methyloct-5-enyl]-methylamino]methyl]phenoxy]pyridine-3-carbonitrile (PubChem CID 142890932) has the molecular formula C25H30ClN3O and a molecular weight of 423.99 g/mol. Its IUPAC name is 6-[2-chloro-4-[[[(Z,4Z)-4-ethylidene-3-methyloct-5-enyl]-methylamino]methyl]phenoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-chloro-4-[[[(Z,4Z)-4-ethylidene-3-methyloct-5-enyl]-methylamino]methyl]phenoxy]pyridine-3-carbonitrile
PubChem CID142890932
Molecular FormulaC25H30ClN3O
Molecular Weight423.99 g/mol
Exact Mass423.21
IUPAC Name6-[2-chloro-4-[[[(Z,4Z)-4-ethylidene-3-methyloct-5-enyl]-methylamino]methyl]phenoxy]pyridine-3-carbonitrile
SMILESC/C=C(\C=C/CC)C(C)CCN(C)Cc1ccc(Oc2ccc(C#N)cn2)c(Cl)c1
InChIInChI=1S/C25H30ClN3O/c1-5-7-8-22(6-2)19(3)13-14-29(4)18-20-9-11-24(23(26)15-20)30-25-12-10-21(16-27)17-28-25/h6-12,15,17,19H,5,13-14,18H2,1-4H3/b8-7-,22-6+
InChIKeyQEDDSFYKKQLWLZ-GHGRUSQESA-N
XLogP6.77
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.99
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[2-chloro-4-[[[(Z,4Z)-4-ethylidene-3-methyloct-5-enyl]-methylamino]methyl]phenoxy]pyridine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]phenyl]methyl]-N-(3,3-dimethylbutyl)carbamate
CID 59730103
ethyl 6-(2-chloro-4-cyanophenoxy)pyridine-3-carboxylate
CID 31536724
(E)-3-[5-chloro-4-[[5-[(4-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enoic acid
CID 89123332
3-[(3-chloro-4-prop-2-enoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 122046922
6-(2,5-dimethylphenoxy)pyridine-3-carbonitrile
CID 24698854
2-[(5-cyano-2-pyridinyl)oxy]-5-fluorobenzoic acid
CID 113281460
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-cyano-N-methylacetamide
CID 115173178
4-[[5-(chloromethyl)-2-pyridinyl]oxy]-3-methoxybenzonitrile
CID 80628683
N'-[(3-chloro-4-ethoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 98784191
ethyl (E,4R)-6-[6-(2-chloro-4-propylphenoxy)-3-pyridinyl]-4-methyl-2-oxohex-5-enoate
CID 159081663
3-chloro-4-[2-(dimethylamino)ethoxy]benzonitrile
CID 60667254
[6-(2-chloro-4-methylphenoxy)-3-pyridinyl]methanol
CID 62672212

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-[[[(Z,4Z)-4-ethylidene-3-methyloct-5-enyl]-methylamino]methyl]phenoxy]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-chloro-4-[[[(Z,4Z)-4-ethylidene-3-methyloct-5-enyl]-methylamino]methyl]phenoxy]pyridine-3-carbonitrile (CID 142890932) is 6-[2-chloro-4-[[[(Z,4Z)-4-ethylidene-3-methyloct-5-enyl]-methylamino]methyl]phenoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-chloro-4-[[[(Z,4Z)-4-ethylidene-3-methyloct-5-enyl]-methylamino]methyl]phenoxy]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-chloro-4-[[[(Z,4Z)-4-ethylidene-3-methyloct-5-enyl]-methylamino]methyl]phenoxy]pyridine-3-carbonitrile is C/C=C(\C=C/CC)C(C)CCN(C)Cc1ccc(Oc2ccc(C#N)cn2)c(Cl)c1.
What is the InChIKey of 6-[2-chloro-4-[[[(Z,4Z)-4-ethylidene-3-methyloct-5-enyl]-methylamino]methyl]phenoxy]pyridine-3-carbonitrile?
The InChIKey is QEDDSFYKKQLWLZ-GHGRUSQESA-N. The full InChI is InChI=1S/C25H30ClN3O/c1-5-7-8-22(6-2)19(3)13-14-29(4)18-20-9-11-24(23(26)15-20)30-25-12-10-21(16-27)17-28-25/h6-12,15,17,19H,5,13-14,18H2,1-4H3/b8-7-,22-6+.
What are the key properties of 6-[2-chloro-4-[[[(Z,4Z)-4-ethylidene-3-methyloct-5-enyl]-methylamino]methyl]phenoxy]pyridine-3-carbonitrile?
6-[2-chloro-4-[[[(Z,4Z)-4-ethylidene-3-methyloct-5-enyl]-methylamino]methyl]phenoxy]pyridine-3-carbonitrile has a molecular weight of 423.99 g/mol, XLogP of 6.77, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-[[[(Z,4Z)-4-ethylidene-3-methyloct-5-enyl]-methylamino]methyl]phenoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 142890932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).