(Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide

C29H22BrFN2O3 — CID 18531068

IUPAC(Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2ccccc2F)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C29H22BrFN2O3/c1-2-35-27-16-19(14-22(17-32)29(34)33-26-13-6-5-12-25(26)31)15-24(30)28(27)36-18-21-10-7-9-20-8-3-4-11-23(20)21/h3-16H,2,18H2,1H3,(H,33,34)/b22-14-
InChIKeyJPWDNNFUIXDJNW-HMAPJEAMSA-N
MW545.41 g/mol
LogP7.26
Rot. Bonds8

About (Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide

(Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide (PubChem CID 18531068) has the molecular formula C29H22BrFN2O3 and a molecular weight of 545.41 g/mol. Its IUPAC name is (Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
PubChem CID18531068
Molecular FormulaC29H22BrFN2O3
Molecular Weight545.41 g/mol
Exact Mass544.08
IUPAC Name(Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2ccccc2F)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C29H22BrFN2O3/c1-2-35-27-16-19(14-22(17-32)29(34)33-26-13-6-5-12-25(26)31)15-24(30)28(27)36-18-21-10-7-9-20-8-3-4-11-23(20)21/h3-16H,2,18H2,1H3,(H,33,34)/b22-14-
InChIKeyJPWDNNFUIXDJNW-HMAPJEAMSA-N
XLogP7.26
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.41
LogP ≤ 57.26
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'}

Analyze (Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)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

3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 4196559
(E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 21234560
(Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126382738
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 1348483
2-cyano-3-[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]-N-(2-fluorophenyl)prop-2-enamide
CID 4607404
(E)-3-[3-bromo-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126382370
(Z)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126202919
(E)-3-[3-bromo-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126373872
2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 3944064
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6011417
[4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
CID 2349503
(E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398869

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide (CID 18531068) is (Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2ccccc2F)cc(Br)c1OCc1cccc2ccccc12.
What is the InChIKey of (Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
The InChIKey is JPWDNNFUIXDJNW-HMAPJEAMSA-N. The full InChI is InChI=1S/C29H22BrFN2O3/c1-2-35-27-16-19(14-22(17-32)29(34)33-26-13-6-5-12-25(26)31)15-24(30)28(27)36-18-21-10-7-9-20-8-3-4-11-23(20)21/h3-16H,2,18H2,1H3,(H,33,34)/b22-14-.
What are the key properties of (Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
(Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide has a molecular weight of 545.41 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 18531068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).