(E)-2-cyano-N-cyclopentyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enamide

C18H18Br2N2O2 — CID 126198388

IUPAC(E)-2-cyano-N-cyclopentyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enamide
SMILESC=CCOc1c(Br)cc(/C=C(\C#N)C(=O)NC2CCCC2)cc1Br
InChIInChI=1S/C18H18Br2N2O2/c1-2-7-24-17-15(19)9-12(10-16(17)20)8-13(11-21)18(23)22-14-5-3-4-6-14/h2,8-10,14H,1,3-7H2,(H,22,23)/b13-8+
InChIKeyVBBGKQUMVBUNBG-MDWZMJQESA-N
MW454.16 g/mol
LogP4.74
Rot. Bonds6

About (E)-2-cyano-N-cyclopentyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enamide

(E)-2-cyano-N-cyclopentyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enamide (PubChem CID 126198388) has the molecular formula C18H18Br2N2O2 and a molecular weight of 454.16 g/mol. Its IUPAC name is (E)-2-cyano-N-cyclopentyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-cyclopentyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enamide
PubChem CID126198388
Molecular FormulaC18H18Br2N2O2
Molecular Weight454.16 g/mol
Exact Mass451.97
IUPAC Name(E)-2-cyano-N-cyclopentyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enamide
SMILESC=CCOc1c(Br)cc(/C=C(\C#N)C(=O)NC2CCCC2)cc1Br
InChIInChI=1S/C18H18Br2N2O2/c1-2-7-24-17-15(19)9-12(10-16(17)20)8-13(11-21)18(23)22-14-5-3-4-6-14/h2,8-10,14H,1,3-7H2,(H,22,23)/b13-8+
InChIKeyVBBGKQUMVBUNBG-MDWZMJQESA-N
XLogP4.74
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.16
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126196299
(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126198645
(Z)-3-[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126197264
3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide
CID 75835771
(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide
CID 126195986
2-benzoyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 3481219
(Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126198660
(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 94845960
(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196071
3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 78652328
(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 31057164
(Z)-2-cyano-N-cyclohexyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 839975

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-cyclopentyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-cyclopentyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enamide (CID 126198388) is (E)-2-cyano-N-cyclopentyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-cyclopentyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-cyclopentyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enamide is C=CCOc1c(Br)cc(/C=C(\C#N)C(=O)NC2CCCC2)cc1Br.
What is the InChIKey of (E)-2-cyano-N-cyclopentyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enamide?
The InChIKey is VBBGKQUMVBUNBG-MDWZMJQESA-N. The full InChI is InChI=1S/C18H18Br2N2O2/c1-2-7-24-17-15(19)9-12(10-16(17)20)8-13(11-21)18(23)22-14-5-3-4-6-14/h2,8-10,14H,1,3-7H2,(H,22,23)/b13-8+.
What are the key properties of (E)-2-cyano-N-cyclopentyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-cyclopentyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enamide has a molecular weight of 454.16 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-cyclopentyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126198388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).