ethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate

C21H22ClNO3 — CID 135611085

IUPACethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(C(C)C)cc1)=C(\O)c1ccccc1Cl
InChIInChI=1S/C21H22ClNO3/c1-4-26-21(25)18(20(24)17-7-5-6-8-19(17)22)13-23-16-11-9-15(10-12-16)14(2)3/h5-14,24H,4H2,1-3H3/b20-18-,23-13+
InChIKeyRIJWYDNFBJKZFM-JEPHLZCVSA-N
MW371.86 g/mol
LogP5.70
Rot. Bonds6

About ethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate

ethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate (PubChem CID 135611085) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is ethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate
PubChem CID135611085
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Nameethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(C(C)C)cc1)=C(\O)c1ccccc1Cl
InChIInChI=1S/C21H22ClNO3/c1-4-26-21(25)18(20(24)17-7-5-6-8-19(17)22)13-23-16-11-9-15(10-12-16)14(2)3/h5-14,24H,4H2,1-3H3/b20-18-,23-13+
InChIKeyRIJWYDNFBJKZFM-JEPHLZCVSA-N
XLogP5.70
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.86
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate
CID 135467083
ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate
CID 135452404
ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 149163520
ethyl 3-(2-chlorophenyl)-2-(cyclohexyliminomethyl)-3-hydroxyprop-2-enoate
CID 136914906
ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enoate
CID 149163525
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-3-phenylprop-2-enoate
CID 149163330
ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135543663
ethyl (E)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135482346
3-(2-chlorophenyl)-2-[(4-cyanophenyl)iminomethyl]-N-ethyl-3-hydroxyprop-2-enamide
CID 152757459
tert-butyl 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]prop-2-enoate;tert-butyl 3-(2-chlorophenyl)-3-oxopropanoate
CID 173161903
ethyl (Z)-2-[(3,4-dichlorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
CID 135546184

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate (CID 135611085) is ethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate is CCOC(=O)C(/C=N/c1ccc(C(C)C)cc1)=C(\O)c1ccccc1Cl.
What is the InChIKey of ethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate?
The InChIKey is RIJWYDNFBJKZFM-JEPHLZCVSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-4-26-21(25)18(20(24)17-7-5-6-8-19(17)22)13-23-16-11-9-15(10-12-16)14(2)3/h5-14,24H,4H2,1-3H3/b20-18-,23-13+.
What are the key properties of ethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate?
ethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate has a molecular weight of 371.86 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate is sourced from PubChem (CID 135611085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).