methyl 4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzoate

C19H16N2O3 — CID 126028649

IUPACmethyl 4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2cccn2-c2ccc(O)cc2)cc1
InChIInChI=1S/C19H16N2O3/c1-24-19(23)14-4-6-15(7-5-14)20-13-17-3-2-12-21(17)16-8-10-18(22)11-9-16/h2-13,22H,1H3/b20-13+
InChIKeyISBOVWNOJCFDCS-DEDYPNTBSA-N
MW320.35 g/mol
LogP3.72
Rot. Bonds4

About methyl 4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzoate

methyl 4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzoate (PubChem CID 126028649) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl 4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzoate
PubChem CID126028649
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Namemethyl 4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2cccn2-c2ccc(O)cc2)cc1
InChIInChI=1S/C19H16N2O3/c1-24-19(23)14-4-6-15(7-5-14)20-13-17-3-2-12-21(17)16-8-10-18(22)11-9-16/h2-13,22H,1H3/b20-13+
InChIKeyISBOVWNOJCFDCS-DEDYPNTBSA-N
XLogP3.72
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]phenyl]ethanone
CID 126028963
4-[2-[(6-methoxy-3-pyridinyl)iminomethyl]pyrrol-1-yl]phenol
CID 126028404
4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126261923
4-[2-[(4-bromophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126258705
4-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]phenol
CID 126017200
4-fluoro-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 126029104
methyl 4-[(2,4-dihydroxyphenyl)methylideneamino]benzoate
CID 623233
4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126231982
4-[2-[(2-methoxyphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126228929
methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate
CID 2642368
4-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 50887904
4-[2-[(4-methoxyphenyl)methyliminomethyl]pyrrol-1-yl]phenol
CID 126023499

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzoate?
The IUPAC name of methyl 4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzoate (CID 126028649) is methyl 4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzoate.
What is the SMILES notation for methyl 4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzoate?
The canonical SMILES for methyl 4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzoate is COC(=O)c1ccc(/N=C/c2cccn2-c2ccc(O)cc2)cc1.
What is the InChIKey of methyl 4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzoate?
The InChIKey is ISBOVWNOJCFDCS-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-24-19(23)14-4-6-15(7-5-14)20-13-17-3-2-12-21(17)16-8-10-18(22)11-9-16/h2-13,22H,1H3/b20-13+.
What are the key properties of methyl 4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzoate?
methyl 4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzoate has a molecular weight of 320.35 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzoate is sourced from PubChem (CID 126028649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).