2-methylpropyl 2-chloro-5-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate

C22H20ClNO4 — CID 50884609

IUPAC2-methylpropyl 2-chloro-5-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate
SMILESCC(C)COC(=O)c1cc(-c2ccc(/C=N/c3ccc(O)cc3)o2)ccc1Cl
InChIInChI=1S/C22H20ClNO4/c1-14(2)13-27-22(26)19-11-15(3-9-20(19)23)21-10-8-18(28-21)12-24-16-4-6-17(25)7-5-16/h3-12,14,25H,13H2,1-2H3/b24-12+
InChIKeyUDHIUVKKQFICKK-WYMPLXKRSA-N
MW397.86 g/mol
LogP5.87
Rot. Bonds6

About 2-methylpropyl 2-chloro-5-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate

2-methylpropyl 2-chloro-5-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate (PubChem CID 50884609) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is 2-methylpropyl 2-chloro-5-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 2-chloro-5-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate
PubChem CID50884609
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC Name2-methylpropyl 2-chloro-5-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate
SMILESCC(C)COC(=O)c1cc(-c2ccc(/C=N/c3ccc(O)cc3)o2)ccc1Cl
InChIInChI=1S/C22H20ClNO4/c1-14(2)13-27-22(26)19-11-15(3-9-20(19)23)21-10-8-18(28-21)12-24-16-4-6-17(25)7-5-16/h3-12,14,25H,13H2,1-2H3/b24-12+
InChIKeyUDHIUVKKQFICKK-WYMPLXKRSA-N
XLogP5.87
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.86
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoate
CID 50884678
2-methylpropyl 5-[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-chlorobenzoate
CID 50884663
propan-2-yl 2-chloro-5-[5-[(E)-[(E)-[5-(4-chloro-3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]methyl]furan-2-yl]benzoate
CID 50885105
benzyl 4-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate
CID 50884762
ethyl 5-[5-[(E)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate
CID 21370945
ethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate
CID 2951801
(2-chlorophenyl)methyl 5-[5-[[(4-bromophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate
CID 50886478
ethyl 2-chloro-5-[5-[(Z)-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate
CID 98160733
ethyl 2-chloro-5-[5-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126265441
ethyl 2-chloro-5-[5-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate
CID 92658239
ethyl 2-chloro-5-[5-[(Z)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]furan-2-yl]benzoate
CID 126210907
prop-2-enyl 5-[5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]furan-2-yl]-2-chlorobenzoate
CID 53206460

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-chloro-5-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate?
The IUPAC name of 2-methylpropyl 2-chloro-5-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate (CID 50884609) is 2-methylpropyl 2-chloro-5-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate.
What is the SMILES notation for 2-methylpropyl 2-chloro-5-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate?
The canonical SMILES for 2-methylpropyl 2-chloro-5-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate is CC(C)COC(=O)c1cc(-c2ccc(/C=N/c3ccc(O)cc3)o2)ccc1Cl.
What is the InChIKey of 2-methylpropyl 2-chloro-5-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate?
The InChIKey is UDHIUVKKQFICKK-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H20ClNO4/c1-14(2)13-27-22(26)19-11-15(3-9-20(19)23)21-10-8-18(28-21)12-24-16-4-6-17(25)7-5-16/h3-12,14,25H,13H2,1-2H3/b24-12+.
What are the key properties of 2-methylpropyl 2-chloro-5-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate?
2-methylpropyl 2-chloro-5-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate has a molecular weight of 397.86 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-chloro-5-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate is sourced from PubChem (CID 50884609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).