methyl 2-[2-bromo-4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]phenoxy]acetate

C20H23BrN2O4 — CID 31057054

IUPACmethyl 2-[2-bromo-4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C(\C#N)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1Br
InChIInChI=1S/C20H23BrN2O4/c1-13-5-3-4-6-17(13)23-20(25)15(11-22)9-14-7-8-18(16(21)10-14)27-12-19(24)26-2/h7-10,13,17H,3-6,12H2,1-2H3,(H,23,25)/b15-9+/t13-,17+/m0/s1
InChIKeyJMBCIVZNCXRQEW-ZYTLPXSGSA-N
MW435.32 g/mol
LogP3.60
Rot. Bonds6

About methyl 2-[2-bromo-4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]phenoxy]acetate

methyl 2-[2-bromo-4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]phenoxy]acetate (PubChem CID 31057054) has the molecular formula C20H23BrN2O4 and a molecular weight of 435.32 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]phenoxy]acetate
PubChem CID31057054
Molecular FormulaC20H23BrN2O4
Molecular Weight435.32 g/mol
Exact Mass434.08
IUPAC Namemethyl 2-[2-bromo-4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C(\C#N)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1Br
InChIInChI=1S/C20H23BrN2O4/c1-13-5-3-4-6-17(13)23-20(25)15(11-22)9-14-7-8-18(16(21)10-14)27-12-19(24)26-2/h7-10,13,17H,3-6,12H2,1-2H3,(H,23,25)/b15-9+/t13-,17+/m0/s1
InChIKeyJMBCIVZNCXRQEW-ZYTLPXSGSA-N
XLogP3.60
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[2-bromo-4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]phenoxy]acetate 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

methyl 2-[2-bromo-4-[(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate
CID 44784689
ethyl 2-[4-[(E)-2-cyano-3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 7452826
2-[4-[(E)-2-cyano-3-[[(1R,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetic acid
CID 7452833
(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7040801
(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7481079
(E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 9333873
(E)-2-cyano-3-(3-methoxy-4-methylphenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 5349950
2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 4617152
(E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 8003624
2-cyano-3-(3-hydroxyphenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 3453433
2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 4532164
(E)-2-cyano-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7515651

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]phenoxy]acetate (CID 31057054) is methyl 2-[2-bromo-4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]phenoxy]acetate is COC(=O)COc1ccc(/C=C(\C#N)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1Br.
What is the InChIKey of methyl 2-[2-bromo-4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]phenoxy]acetate?
The InChIKey is JMBCIVZNCXRQEW-ZYTLPXSGSA-N. The full InChI is InChI=1S/C20H23BrN2O4/c1-13-5-3-4-6-17(13)23-20(25)15(11-22)9-14-7-8-18(16(21)10-14)27-12-19(24)26-2/h7-10,13,17H,3-6,12H2,1-2H3,(H,23,25)/b15-9+/t13-,17+/m0/s1.
What are the key properties of methyl 2-[2-bromo-4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]phenoxy]acetate?
methyl 2-[2-bromo-4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]phenoxy]acetate has a molecular weight of 435.32 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 31057054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).