(E)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide

C20H21ClN2O4 — CID 6516110

IUPAC(E)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESC#CCOc1c(Cl)cc(/C=C(\C#N)C(=O)NCC2CCCO2)cc1OCC
InChIInChI=1S/C20H21ClN2O4/c1-3-7-27-19-17(21)10-14(11-18(19)25-4-2)9-15(12-22)20(24)23-13-16-6-5-8-26-16/h1,9-11,16H,4-8,13H2,2H3,(H,23,24)/b15-9+
InChIKeyWCWAFWRVBNQPQM-OQLLNIDSSA-N
MW388.85 g/mol
LogP2.95
Rot. Bonds8

About (E)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide

(E)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 6516110) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID6516110
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name(E)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESC#CCOc1c(Cl)cc(/C=C(\C#N)C(=O)NCC2CCCO2)cc1OCC
InChIInChI=1S/C20H21ClN2O4/c1-3-7-27-19-17(21)10-14(11-18(19)25-4-2)9-15(12-22)20(24)23-13-16-6-5-8-26-16/h1,9-11,16H,4-8,13H2,2H3,(H,23,24)/b15-9+
InChIKeyWCWAFWRVBNQPQM-OQLLNIDSSA-N
XLogP2.95
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 52.95
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid
CID 7029277
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-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)-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
(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6535299
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 41200759
(Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide
CID 124656992
methyl 2-[2-chloro-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-6-ethoxyphenoxy]acetate
CID 126197534
(Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 17278597

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 6516110) is (E)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is C#CCOc1c(Cl)cc(/C=C(\C#N)C(=O)NCC2CCCO2)cc1OCC.
What is the InChIKey of (E)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is WCWAFWRVBNQPQM-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-3-7-27-19-17(21)10-14(11-18(19)25-4-2)9-15(12-22)20(24)23-13-16-6-5-8-26-16/h1,9-11,16H,4-8,13H2,2H3,(H,23,24)/b15-9+.
What are the key properties of (E)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 388.85 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 6516110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).