(E)-3-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide

C23H25BrN2O4 — CID 35770856

IUPAC(E)-3-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)NCCCOC)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C23H25BrN2O4/c1-3-29-21-14-18(12-19(15-25)23(27)26-10-7-11-28-2)13-20(24)22(21)30-16-17-8-5-4-6-9-17/h4-6,8-9,12-14H,3,7,10-11,16H2,1-2H3,(H,26,27)/b19-12+
InChIKeyUIGIHFNHKVLZKO-XDHOZWIPSA-N
MW473.37 g/mol
LogP4.49
Rot. Bonds11

About (E)-3-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide

(E)-3-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 35770856) has the molecular formula C23H25BrN2O4 and a molecular weight of 473.37 g/mol. Its IUPAC name is (E)-3-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
PubChem CID35770856
Molecular FormulaC23H25BrN2O4
Molecular Weight473.37 g/mol
Exact Mass472.10
IUPAC Name(E)-3-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)NCCCOC)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C23H25BrN2O4/c1-3-29-21-14-18(12-19(15-25)23(27)26-10-7-11-28-2)13-20(24)22(21)30-16-17-8-5-4-6-9-17/h4-6,8-9,12-14H,3,7,10-11,16H2,1-2H3,(H,26,27)/b19-12+
InChIKeyUIGIHFNHKVLZKO-XDHOZWIPSA-N
XLogP4.49
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 3140796
(Z)-3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126237573
(Z)-2-cyano-3-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126254199
2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid
CID 126048317
(Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126234330
(Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126237097
(Z)-3-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126235969
(Z)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126249695
(E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide
CID 7912298
4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126238666
(Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126257121
(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646674

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide (CID 35770856) is (E)-3-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)NCCCOC)cc(Br)c1OCc1ccccc1.
What is the InChIKey of (E)-3-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is UIGIHFNHKVLZKO-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H25BrN2O4/c1-3-29-21-14-18(12-19(15-25)23(27)26-10-7-11-28-2)13-20(24)22(21)30-16-17-8-5-4-6-9-17/h4-6,8-9,12-14H,3,7,10-11,16H2,1-2H3,(H,26,27)/b19-12+.
What are the key properties of (E)-3-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
(E)-3-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 473.37 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 35770856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).