(2R)-2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanamide

C20H20Cl2N2O4 — CID 988326

IUPAC(2R)-2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanamide
SMILESC=CCc1cc(C=NNC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc(OC)c1O
InChIInChI=1S/C20H20Cl2N2O4/c1-4-5-14-8-13(9-18(27-3)19(14)25)11-23-24-20(26)12(2)28-17-7-6-15(21)10-16(17)22/h4,6-12,25H,1,5H2,2-3H3,(H,24,26)/t12-/m1/s1
InChIKeyVQYJRDHKOXQHBG-GFCCVEGCSA-N
MW423.30 g/mol
LogP4.35
Rot. Bonds8

About (2R)-2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanamide

(2R)-2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanamide (PubChem CID 988326) has the molecular formula C20H20Cl2N2O4 and a molecular weight of 423.30 g/mol. Its IUPAC name is (2R)-2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2R)-2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanamide
PubChem CID988326
Molecular FormulaC20H20Cl2N2O4
Molecular Weight423.30 g/mol
Exact Mass422.08
IUPAC Name(2R)-2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanamide
SMILESC=CCc1cc(C=NNC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc(OC)c1O
InChIInChI=1S/C20H20Cl2N2O4/c1-4-5-14-8-13(9-18(27-3)19(14)25)11-23-24-20(26)12(2)28-17-7-6-15(21)10-16(17)22/h4,6-12,25H,1,5H2,2-3H3,(H,24,26)/t12-/m1/s1
InChIKeyVQYJRDHKOXQHBG-GFCCVEGCSA-N
XLogP4.35
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 41009806
2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
CID 5003322
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(2,4-dichlorophenoxy)propanamide
CID 5097247
(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-methylpentanamide
CID 137047241
(2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide
CID 126024856
ethyl 2-[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3302228
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]acetamide
CID 137022015
(2R)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide
CID 137051493
4-fluoro-N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 135715682
2-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)methylideneamino]propanamide
CID 3311079
(2S)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136757836
N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-methylpropanediamide
CID 3636163

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanamide?
The IUPAC name of (2R)-2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanamide (CID 988326) is (2R)-2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanamide.
What is the SMILES notation for (2R)-2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanamide?
The canonical SMILES for (2R)-2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanamide is C=CCc1cc(C=NNC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc(OC)c1O.
What is the InChIKey of (2R)-2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanamide?
The InChIKey is VQYJRDHKOXQHBG-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4/c1-4-5-14-8-13(9-18(27-3)19(14)25)11-23-24-20(26)12(2)28-17-7-6-15(21)10-16(17)22/h4,6-12,25H,1,5H2,2-3H3,(H,24,26)/t12-/m1/s1.
What are the key properties of (2R)-2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanamide?
(2R)-2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanamide has a molecular weight of 423.30 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanamide is sourced from PubChem (CID 988326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).