2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one

C20H18ClNO4 — CID 135459327

IUPAC2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/c3cc(Cl)ccc3O)=C(O)C2)cc1
InChIInChI=1S/C20H18ClNO4/c1-26-15-5-2-12(3-6-15)13-8-19(24)16(20(25)9-13)11-22-17-10-14(21)4-7-18(17)23/h2-7,10-11,13,23-24H,8-9H2,1H3/b22-11+
InChIKeyFJGVDMVVFSJOEU-SSDVNMTOSA-N
MW371.82 g/mol
LogP4.72
Rot. Bonds4

About 2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one

2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one (PubChem CID 135459327) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is 2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
PubChem CID135459327
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/c3cc(Cl)ccc3O)=C(O)C2)cc1
InChIInChI=1S/C20H18ClNO4/c1-26-15-5-2-12(3-6-15)13-8-19(24)16(20(25)9-13)11-22-17-10-14(21)4-7-18(17)23/h2-7,10-11,13,23-24H,8-9H2,1H3/b22-11+
InChIKeyFJGVDMVVFSJOEU-SSDVNMTOSA-N
XLogP4.72
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one (CID 135459327) is 2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one is COc1ccc(C2CC(=O)C(/C=N/c3cc(Cl)ccc3O)=C(O)C2)cc1.
What is the InChIKey of 2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is FJGVDMVVFSJOEU-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-26-15-5-2-12(3-6-15)13-8-19(24)16(20(25)9-13)11-22-17-10-14(21)4-7-18(17)23/h2-7,10-11,13,23-24H,8-9H2,1H3/b22-11+.
What are the key properties of 2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 371.82 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135459327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).