2-chloro-6-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]benzonitrile

C18H15ClN2O2 — CID 5369169

IUPAC2-chloro-6-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]benzonitrile
SMILESCN(C)/C=C/C(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1
InChIInChI=1S/C18H15ClN2O2/c1-21(2)11-10-17(22)13-6-8-14(9-7-13)23-18-5-3-4-16(19)15(18)12-20/h3-11H,1-2H3/b11-10+
InChIKeyTTWCBSZHMSVJBI-ZHACJKMWSA-N
MW326.78 g/mol
LogP4.26
Rot. Bonds5

About 2-chloro-6-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]benzonitrile

2-chloro-6-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]benzonitrile (PubChem CID 5369169) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is 2-chloro-6-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]benzonitrile
PubChem CID5369169
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name2-chloro-6-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]benzonitrile
SMILESCN(C)/C=C/C(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1
InChIInChI=1S/C18H15ClN2O2/c1-21(2)11-10-17(22)13-6-8-14(9-7-13)23-18-5-3-4-16(19)15(18)12-20/h3-11H,1-2H3/b11-10+
InChIKeyTTWCBSZHMSVJBI-ZHACJKMWSA-N
XLogP4.26
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-(4-iodophenoxy)benzonitrile
CID 60701773
4-(3-chloro-2-cyanophenoxy)benzenesulfinic acid
CID 152770514
2-chloro-6-[4-(hydroxymethyl)phenoxy]benzonitrile
CID 62495723
2-chloro-6-[6-(3-chloro-2-cyanophenoxy)naphthalen-2-yl]oxybenzonitrile
CID 58559891
2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile
CID 155642413
methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate
CID 167528549
methyl 4-(2,3-dicyanophenoxy)benzoate
CID 902671
2-chloro-6-(4-propoxyphenoxy)benzonitrile
CID 63512370
2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile
CID 21062512
4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid
CID 107672821
(E)-3-(dimethylamino)-1-[4-[2-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one
CID 71482427
2-(3-chloro-2-cyanophenoxy)-N-ethyl-N-methylacetamide
CID 79035646

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]benzonitrile?
The IUPAC name of 2-chloro-6-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]benzonitrile (CID 5369169) is 2-chloro-6-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]benzonitrile.
What is the SMILES notation for 2-chloro-6-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]benzonitrile?
The canonical SMILES for 2-chloro-6-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]benzonitrile is CN(C)/C=C/C(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1.
What is the InChIKey of 2-chloro-6-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]benzonitrile?
The InChIKey is TTWCBSZHMSVJBI-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-21(2)11-10-17(22)13-6-8-14(9-7-13)23-18-5-3-4-16(19)15(18)12-20/h3-11H,1-2H3/b11-10+.
What are the key properties of 2-chloro-6-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]benzonitrile?
2-chloro-6-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]benzonitrile has a molecular weight of 326.78 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]benzonitrile is sourced from PubChem (CID 5369169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).