(4-hydroxyphenyl)iminomethyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate

C22H16ClNO3 — CID 164824226

IUPAC(4-hydroxyphenyl)iminomethyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate
SMILESO=C(O/C=N/c1ccc(O)cc1)/C(=C/c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C22H16ClNO3/c23-18-8-4-5-16(13-18)14-21(17-6-2-1-3-7-17)22(26)27-15-24-19-9-11-20(25)12-10-19/h1-15,25H/b21-14+,24-15+
InChIKeyNCWXIDMAZRAQRY-JBXCLGDYSA-N
MW377.83 g/mol
LogP5.49
Rot. Bonds5

About (4-hydroxyphenyl)iminomethyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate

(4-hydroxyphenyl)iminomethyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate (PubChem CID 164824226) has the molecular formula C22H16ClNO3 and a molecular weight of 377.83 g/mol. Its IUPAC name is (4-hydroxyphenyl)iminomethyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name(4-hydroxyphenyl)iminomethyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate
PubChem CID164824226
Molecular FormulaC22H16ClNO3
Molecular Weight377.83 g/mol
Exact Mass377.08
IUPAC Name(4-hydroxyphenyl)iminomethyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate
SMILESO=C(O/C=N/c1ccc(O)cc1)/C(=C/c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C22H16ClNO3/c23-18-8-4-5-16(13-18)14-21(17-6-2-1-3-7-17)22(26)27-15-24-19-9-11-20(25)12-10-19/h1-15,25H/b21-14+,24-15+
InChIKeyNCWXIDMAZRAQRY-JBXCLGDYSA-N
XLogP5.49
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.83
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate
CID 25192532
N-[4-[(3-chlorophenyl)methylideneamino]phenyl]benzamide
CID 56695198
ethenyl (Z)-2,3-diphenylprop-2-enoate
CID 19093241
(E)-3-(3-chlorophenyl)-2-phenylprop-2-enal
CID 82117781
(1E)-1-(3-chlorophenyl)-4-[(dimethylamino)methyl]-2-phenylpenta-1,4-dien-3-one
CID 160883901
(Z)-3-(3-chlorophenyl)-2-fluoroprop-2-enoic acid
CID 122235656
(2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 5388570
(Z)-2,3-diphenylprop-2-enoyl chloride
CID 12558834
acetic acid;ethenyl 2,3-diphenylprop-2-enoate
CID 174744472
(Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-phenylprop-2-enoic acid
CID 22682126
(Z)-3-(3-fluorophenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83952465
3-(3-chlorophenyl)-2-pyridin-2-ylprop-2-enoic acid
CID 145381861

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl)iminomethyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate?
The IUPAC name of (4-hydroxyphenyl)iminomethyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate (CID 164824226) is (4-hydroxyphenyl)iminomethyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for (4-hydroxyphenyl)iminomethyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate?
The canonical SMILES for (4-hydroxyphenyl)iminomethyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate is O=C(O/C=N/c1ccc(O)cc1)/C(=C/c1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of (4-hydroxyphenyl)iminomethyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate?
The InChIKey is NCWXIDMAZRAQRY-JBXCLGDYSA-N. The full InChI is InChI=1S/C22H16ClNO3/c23-18-8-4-5-16(13-18)14-21(17-6-2-1-3-7-17)22(26)27-15-24-19-9-11-20(25)12-10-19/h1-15,25H/b21-14+,24-15+.
What are the key properties of (4-hydroxyphenyl)iminomethyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate?
(4-hydroxyphenyl)iminomethyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate has a molecular weight of 377.83 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl)iminomethyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 164824226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).