2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide

C19H18N2O3 — CID 71424089

IUPAC2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(N)=O)ccc1OCCc1ccccc1
InChIInChI=1S/C19H18N2O3/c1-23-18-12-15(11-16(13-20)19(21)22)7-8-17(18)24-10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H2,21,22)
InChIKeyRLPSDZIOGZYFOP-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.71
Rot. Bonds7

About 2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide

2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide (PubChem CID 71424089) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide
PubChem CID71424089
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(N)=O)ccc1OCCc1ccccc1
InChIInChI=1S/C19H18N2O3/c1-23-18-12-15(11-16(13-20)19(21)22)7-8-17(18)24-10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H2,21,22)
InChIKeyRLPSDZIOGZYFOP-UHFFFAOYSA-N
XLogP2.71
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.71
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

2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide
CID 3518624
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6062149
(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
(3Z)-2-amino-4-[3-ethoxy-4-(2-phenylethoxy)phenyl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 50884801
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
(E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile
CID 1186468
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide
CID 2876034
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
methyl 4-[[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate
CID 2683302
(E)-2-cyano-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]prop-2-enamide
CID 171616672
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide (CID 71424089) is 2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide is COc1cc(C=C(C#N)C(N)=O)ccc1OCCc1ccccc1.
What is the InChIKey of 2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide?
The InChIKey is RLPSDZIOGZYFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-23-18-12-15(11-16(13-20)19(21)22)7-8-17(18)24-10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H2,21,22).
What are the key properties of 2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide?
2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide has a molecular weight of 322.36 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 71424089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).