2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid

C19H21ClN2O6 — CID 7029277

IUPAC2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C19H21ClN2O6/c1-2-26-16-8-12(7-15(20)18(16)28-11-17(23)24)6-13(9-21)19(25)22-10-14-4-3-5-27-14/h6-8,14H,2-5,10-11H2,1H3,(H,22,25)(H,23,24)/b13-6+/t14-/m1/s1
InChIKeyQGKRUJYUXHMFCR-YGLIYXGISA-N
MW408.84 g/mol
LogP2.40
Rot. Bonds9

About 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid

2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid (PubChem CID 7029277) has the molecular formula C19H21ClN2O6 and a molecular weight of 408.84 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid
PubChem CID7029277
Molecular FormulaC19H21ClN2O6
Molecular Weight408.84 g/mol
Exact Mass408.11
IUPAC Name2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C19H21ClN2O6/c1-2-26-16-8-12(7-15(20)18(16)28-11-17(23)24)6-13(9-21)19(25)22-10-14-4-3-5-27-14/h6-8,14H,2-5,10-11H2,1H3,(H,22,25)(H,23,24)/b13-6+/t14-/m1/s1
InChIKeyQGKRUJYUXHMFCR-YGLIYXGISA-N
XLogP2.40
TPSA117.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Launch Full Analysis

Related Compounds

2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-6-ethoxyphenoxy]acetic acid
CID 6511123
(E)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6516110
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 11947668
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7763524
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 41200759
(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 7026002
2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3118609
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126211685
methyl 2-[2-chloro-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-6-ethoxyphenoxy]acetate
CID 126197534
(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6535299
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128359

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid (CID 7029277) is 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid is CCOc1cc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)cc(Cl)c1OCC(=O)O.
What is the InChIKey of 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid?
The InChIKey is QGKRUJYUXHMFCR-YGLIYXGISA-N. The full InChI is InChI=1S/C19H21ClN2O6/c1-2-26-16-8-12(7-15(20)18(16)28-11-17(23)24)6-13(9-21)19(25)22-10-14-4-3-5-27-14/h6-8,14H,2-5,10-11H2,1H3,(H,22,25)(H,23,24)/b13-6+/t14-/m1/s1.
What are the key properties of 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid?
2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid has a molecular weight of 408.84 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 7029277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).