(E)-N-(4-bromo-2-chlorophenyl)-2-cyano-3-(4-propoxyphenyl)prop-2-enamide

C19H16BrClN2O2 — CID 53267474

IUPAC(E)-N-(4-bromo-2-chlorophenyl)-2-cyano-3-(4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C19H16BrClN2O2/c1-2-9-25-16-6-3-13(4-7-16)10-14(12-22)19(24)23-18-8-5-15(20)11-17(18)21/h3-8,10-11H,2,9H2,1H3,(H,23,24)/b14-10+
InChIKeyUBFCHNMCWBGMIK-GXDHUFHOSA-N
MW419.71 g/mol
LogP5.44
Rot. Bonds6

About (E)-N-(4-bromo-2-chlorophenyl)-2-cyano-3-(4-propoxyphenyl)prop-2-enamide

(E)-N-(4-bromo-2-chlorophenyl)-2-cyano-3-(4-propoxyphenyl)prop-2-enamide (PubChem CID 53267474) has the molecular formula C19H16BrClN2O2 and a molecular weight of 419.71 g/mol. Its IUPAC name is (E)-N-(4-bromo-2-chlorophenyl)-2-cyano-3-(4-propoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-bromo-2-chlorophenyl)-2-cyano-3-(4-propoxyphenyl)prop-2-enamide
PubChem CID53267474
Molecular FormulaC19H16BrClN2O2
Molecular Weight419.71 g/mol
Exact Mass418.01
IUPAC Name(E)-N-(4-bromo-2-chlorophenyl)-2-cyano-3-(4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C19H16BrClN2O2/c1-2-9-25-16-6-3-13(4-7-16)10-14(12-22)19(24)23-18-8-5-15(20)11-17(18)21/h3-8,10-11H,2,9H2,1H3,(H,23,24)/b14-10+
InChIKeyUBFCHNMCWBGMIK-GXDHUFHOSA-N
XLogP5.44
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.71
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-2-cyano-N-methyl-3-(4-propoxyphenyl)prop-2-enamide
CID 29424540
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 134040792
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]prop-2-enamide
CID 126193334
(E)-2-cyano-3-(4-propoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19177181
2-(2,4-dichloroanilino)-3-(4-propoxyphenyl)prop-2-enenitrile
CID 23794624
2-cyano-N-(2,4-dimethylphenyl)-3-(4-octoxyphenyl)prop-2-enamide
CID 4557148
propan-2-yl 2-[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate
CID 126193547
(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide
CID 2342496
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide
CID 21229895
(Z)-2-cyano-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-N-(2-ethylphenyl)prop-2-enamide
CID 126192759
(E)-2-cyano-N-(4-propan-2-yloxyphenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 19177133
(4-bromo-2,6-dimethylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 4062979

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-bromo-2-chlorophenyl)-2-cyano-3-(4-propoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-bromo-2-chlorophenyl)-2-cyano-3-(4-propoxyphenyl)prop-2-enamide (CID 53267474) is (E)-N-(4-bromo-2-chlorophenyl)-2-cyano-3-(4-propoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-bromo-2-chlorophenyl)-2-cyano-3-(4-propoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-bromo-2-chlorophenyl)-2-cyano-3-(4-propoxyphenyl)prop-2-enamide is CCCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(Br)cc2Cl)cc1.
What is the InChIKey of (E)-N-(4-bromo-2-chlorophenyl)-2-cyano-3-(4-propoxyphenyl)prop-2-enamide?
The InChIKey is UBFCHNMCWBGMIK-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H16BrClN2O2/c1-2-9-25-16-6-3-13(4-7-16)10-14(12-22)19(24)23-18-8-5-15(20)11-17(18)21/h3-8,10-11H,2,9H2,1H3,(H,23,24)/b14-10+.
What are the key properties of (E)-N-(4-bromo-2-chlorophenyl)-2-cyano-3-(4-propoxyphenyl)prop-2-enamide?
(E)-N-(4-bromo-2-chlorophenyl)-2-cyano-3-(4-propoxyphenyl)prop-2-enamide has a molecular weight of 419.71 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-bromo-2-chlorophenyl)-2-cyano-3-(4-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 53267474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).