2-[4-[(E)-2-cyano-3-[[(1R,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetic acid

C21H26N2O5 — CID 7452833

IUPAC2-[4-[(E)-2-cyano-3-[[(1R,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(/C=C(\C#N)C(=O)N[C@@H]2CCCC[C@H]2C)ccc1OCC(=O)O
InChIInChI=1S/C21H26N2O5/c1-3-27-19-11-15(8-9-18(19)28-13-20(24)25)10-16(12-22)21(26)23-17-7-5-4-6-14(17)2/h8-11,14,17H,3-7,13H2,1-2H3,(H,23,26)(H,24,25)/b16-10+/t14-,17-/m1/s1
InChIKeyVUPZEJMNQMUHQG-BCZNVCAVSA-N
MW386.45 g/mol
LogP3.15
Rot. Bonds8

About 2-[4-[(E)-2-cyano-3-[[(1R,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetic acid

2-[4-[(E)-2-cyano-3-[[(1R,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetic acid (PubChem CID 7452833) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyano-3-[[(1R,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-cyano-3-[[(1R,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetic acid
PubChem CID7452833
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name2-[4-[(E)-2-cyano-3-[[(1R,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(/C=C(\C#N)C(=O)N[C@@H]2CCCC[C@H]2C)ccc1OCC(=O)O
InChIInChI=1S/C21H26N2O5/c1-3-27-19-11-15(8-9-18(19)28-13-20(24)25)10-16(12-22)21(26)23-17-7-5-4-6-14(17)2/h8-11,14,17H,3-7,13H2,1-2H3,(H,23,26)(H,24,25)/b16-10+/t14-,17-/m1/s1
InChIKeyVUPZEJMNQMUHQG-BCZNVCAVSA-N
XLogP3.15
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
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 2-[4-[(E)-2-cyano-3-[[(1R,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[4-[(E)-2-cyano-3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 7452826
2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 94851253
methyl 2-[2-bromo-4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]phenoxy]acetate
CID 31057054
methyl 2-[2-bromo-4-[(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate
CID 44784689
(E)-2-cyano-3-(3-methoxy-4-methylphenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 5349950
(E)-2-cyano-3-(2-ethoxyphenyl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7992313
(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
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-[4-(2-amino-2-oxoethoxy)-3,5-dimethoxyphenyl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 9333906
(E)-2-cyano-N-cyclopropyl-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide
CID 6085512

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyano-3-[[(1R,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-2-cyano-3-[[(1R,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetic acid (CID 7452833) is 2-[4-[(E)-2-cyano-3-[[(1R,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-2-cyano-3-[[(1R,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-2-cyano-3-[[(1R,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetic acid is CCOc1cc(/C=C(\C#N)C(=O)N[C@@H]2CCCC[C@H]2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(E)-2-cyano-3-[[(1R,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetic acid?
The InChIKey is VUPZEJMNQMUHQG-BCZNVCAVSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-3-27-19-11-15(8-9-18(19)28-13-20(24)25)10-16(12-22)21(26)23-17-7-5-4-6-14(17)2/h8-11,14,17H,3-7,13H2,1-2H3,(H,23,26)(H,24,25)/b16-10+/t14-,17-/m1/s1.
What are the key properties of 2-[4-[(E)-2-cyano-3-[[(1R,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetic acid?
2-[4-[(E)-2-cyano-3-[[(1R,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 386.45 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyano-3-[[(1R,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 7452833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).