(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide

C18H15ClN2O3 — CID 50885831

IUPAC(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide
SMILESCOc1cccc(/C=C(\C#N)C(N)=O)c1OCc1ccccc1Cl
InChIInChI=1S/C18H15ClN2O3/c1-23-16-8-4-6-12(9-14(10-20)18(21)22)17(16)24-11-13-5-2-3-7-15(13)19/h2-9H,11H2,1H3,(H2,21,22)/b14-9+
InChIKeyWBOAPXSDEWTMKD-NTEUORMPSA-N
MW342.78 g/mol
LogP3.32
Rot. Bonds6

About (E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide

(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide (PubChem CID 50885831) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is (E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide
PubChem CID50885831
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide
SMILESCOc1cccc(/C=C(\C#N)C(N)=O)c1OCc1ccccc1Cl
InChIInChI=1S/C18H15ClN2O3/c1-23-16-8-4-6-12(9-14(10-20)18(21)22)17(16)24-11-13-5-2-3-7-15(13)19/h2-9H,11H2,1H3,(H2,21,22)/b14-9+
InChIKeyWBOAPXSDEWTMKD-NTEUORMPSA-N
XLogP3.32
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 6210255
2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 20986379
methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 4778396
[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 168532736
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 20984774
(NE)-N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 42304835
3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 20985423
(Z)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 50885925
(Z)-3-[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 29039274
N-[(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]methanamine
CID 110340261
4-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]phenol
CID 50885952
2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 22684435

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide (CID 50885831) is (E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide is COc1cccc(/C=C(\C#N)C(N)=O)c1OCc1ccccc1Cl.
What is the InChIKey of (E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide?
The InChIKey is WBOAPXSDEWTMKD-NTEUORMPSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-23-16-8-4-6-12(9-14(10-20)18(21)22)17(16)24-11-13-5-2-3-7-15(13)19/h2-9H,11H2,1H3,(H2,21,22)/b14-9+.
What are the key properties of (E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide?
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide has a molecular weight of 342.78 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 50885831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).