2-carboxy-4-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phenolate

C23H21N2O5- — CID 54715391

IUPAC2-carboxy-4-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phenolate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc([O-])c(C(=O)O)c3)c2C)cc1
InChIInChI=1S/C23H22N2O5/c1-4-30-23(29)16-5-8-19(9-6-16)25-14(2)11-17(15(25)3)13-24-18-7-10-21(26)20(12-18)22(27)28/h5-13,26H,4H2,1-3H3,(H,27,28)/p-1/b24-13+
InChIKeyHHQZGBUYMQHQTH-ZMOGYAJESA-M
MW405.43 g/mol
LogP3.79
Rot. Bonds6

About 2-carboxy-4-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phenolate

2-carboxy-4-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phenolate (PubChem CID 54715391) has the molecular formula C23H21N2O5- and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-carboxy-4-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phenolate.

Molecular Properties

Compound Name2-carboxy-4-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phenolate
PubChem CID54715391
Molecular FormulaC23H21N2O5-
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Name2-carboxy-4-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phenolate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc([O-])c(C(=O)O)c3)c2C)cc1
InChIInChI=1S/C23H22N2O5/c1-4-30-23(29)16-5-8-19(9-6-16)25-14(2)11-17(15(25)3)13-24-18-7-10-21(26)20(12-18)22(27)28/h5-13,26H,4H2,1-3H3,(H,27,28)/p-1/b24-13+
InChIKeyHHQZGBUYMQHQTH-ZMOGYAJESA-M
XLogP3.79
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 1109672
methyl 2-chloro-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 126192881
ethyl 3-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]benzoate
CID 94845552
ethyl 4-[3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 94845649
ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94833454
ethyl 3-[3-[[4-(4-methoxyphenoxy)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 23742045
ethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 41011431
ethyl 4-[2,5-dimethyl-3-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 135847271
(E)-(diaminomethylideneamino)-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]azanium
CID 135754970
1-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]ethanone
CID 780818
4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid
CID 94845447
methyl 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]benzoate
CID 25040336

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phenolate?
The IUPAC name of 2-carboxy-4-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phenolate (CID 54715391) is 2-carboxy-4-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phenolate.
What is the SMILES notation for 2-carboxy-4-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phenolate?
The canonical SMILES for 2-carboxy-4-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phenolate is CCOC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc([O-])c(C(=O)O)c3)c2C)cc1.
What is the InChIKey of 2-carboxy-4-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phenolate?
The InChIKey is HHQZGBUYMQHQTH-ZMOGYAJESA-M. The full InChI is InChI=1S/C23H22N2O5/c1-4-30-23(29)16-5-8-19(9-6-16)25-14(2)11-17(15(25)3)13-24-18-7-10-21(26)20(12-18)22(27)28/h5-13,26H,4H2,1-3H3,(H,27,28)/p-1/b24-13+.
What are the key properties of 2-carboxy-4-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phenolate?
2-carboxy-4-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phenolate has a molecular weight of 405.43 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phenolate is sourced from PubChem (CID 54715391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).