2-ethoxy-4-[[4-(4-nitrophenyl)sulfanylphenyl]iminomethyl]-6-prop-2-enylphenol

C24H22N2O4S — CID 137118455

IUPAC2-ethoxy-4-[[4-(4-nitrophenyl)sulfanylphenyl]iminomethyl]-6-prop-2-enylphenol
SMILESC=CCc1cc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc(OCC)c1O
InChIInChI=1S/C24H22N2O4S/c1-3-5-18-14-17(15-23(24(18)27)30-4-2)16-25-19-6-10-21(11-7-19)31-22-12-8-20(9-13-22)26(28)29/h3,6-16,27H,1,4-5H2,2H3/b25-16+
InChIKeyUBBWRDNNVZHPBN-PCLIKHOPSA-N
MW434.52 g/mol
LogP6.33
Rot. Bonds9

About 2-ethoxy-4-[[4-(4-nitrophenyl)sulfanylphenyl]iminomethyl]-6-prop-2-enylphenol

2-ethoxy-4-[[4-(4-nitrophenyl)sulfanylphenyl]iminomethyl]-6-prop-2-enylphenol (PubChem CID 137118455) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-ethoxy-4-[[4-(4-nitrophenyl)sulfanylphenyl]iminomethyl]-6-prop-2-enylphenol.

Molecular Properties

Compound Name2-ethoxy-4-[[4-(4-nitrophenyl)sulfanylphenyl]iminomethyl]-6-prop-2-enylphenol
PubChem CID137118455
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name2-ethoxy-4-[[4-(4-nitrophenyl)sulfanylphenyl]iminomethyl]-6-prop-2-enylphenol
SMILESC=CCc1cc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc(OCC)c1O
InChIInChI=1S/C24H22N2O4S/c1-3-5-18-14-17(15-23(24(18)27)30-4-2)16-25-19-6-10-21(11-7-19)31-22-12-8-20(9-13-22)26(28)29/h3,6-16,27H,1,4-5H2,2H3/b25-16+
InChIKeyUBBWRDNNVZHPBN-PCLIKHOPSA-N
XLogP6.33
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-4-[(4-methyl-2-nitrophenyl)iminomethyl]-6-prop-2-enylphenol
CID 137173804
1-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-nitrophenyl)methanimine
CID 126074453
N-[4-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]phenyl]acetamide
CID 137173872
N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 136694418
4-[(4-cyclohexylphenyl)iminomethyl]-2-ethoxy-6-prop-2-enylphenol
CID 137101752
2-ethoxy-4-[(2-methylphenyl)iminomethyl]-6-prop-2-enylphenol
CID 137162256
2-ethoxy-4-[(3-methoxyphenyl)iminomethyl]-6-prop-2-enylphenol
CID 137101758
4-[(2-bromophenyl)iminomethyl]-2-ethoxy-6-prop-2-enylphenol
CID 137173615
2-ethoxy-4-[(2-iodophenyl)iminomethyl]-6-prop-2-enylphenol
CID 137162393
2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 137059492
2-ethoxy-6-nitro-4-(phenyliminomethyl)phenol
CID 137059464
N-[(E)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 137072052

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[[4-(4-nitrophenyl)sulfanylphenyl]iminomethyl]-6-prop-2-enylphenol?
The IUPAC name of 2-ethoxy-4-[[4-(4-nitrophenyl)sulfanylphenyl]iminomethyl]-6-prop-2-enylphenol (CID 137118455) is 2-ethoxy-4-[[4-(4-nitrophenyl)sulfanylphenyl]iminomethyl]-6-prop-2-enylphenol.
What is the SMILES notation for 2-ethoxy-4-[[4-(4-nitrophenyl)sulfanylphenyl]iminomethyl]-6-prop-2-enylphenol?
The canonical SMILES for 2-ethoxy-4-[[4-(4-nitrophenyl)sulfanylphenyl]iminomethyl]-6-prop-2-enylphenol is C=CCc1cc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc(OCC)c1O.
What is the InChIKey of 2-ethoxy-4-[[4-(4-nitrophenyl)sulfanylphenyl]iminomethyl]-6-prop-2-enylphenol?
The InChIKey is UBBWRDNNVZHPBN-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-3-5-18-14-17(15-23(24(18)27)30-4-2)16-25-19-6-10-21(11-7-19)31-22-12-8-20(9-13-22)26(28)29/h3,6-16,27H,1,4-5H2,2H3/b25-16+.
What are the key properties of 2-ethoxy-4-[[4-(4-nitrophenyl)sulfanylphenyl]iminomethyl]-6-prop-2-enylphenol?
2-ethoxy-4-[[4-(4-nitrophenyl)sulfanylphenyl]iminomethyl]-6-prop-2-enylphenol has a molecular weight of 434.52 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[[4-(4-nitrophenyl)sulfanylphenyl]iminomethyl]-6-prop-2-enylphenol is sourced from PubChem (CID 137118455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).