5-[(Z)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;5-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

C42H39N3O6 — CID 163701124

IUPAC5-[(Z)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;5-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
SMILESNc1ccc(/C=C\c2cc(N)cc(N)c2)cc1.Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1.Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C14H15N3.2C14H12O3/c3*15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9H,15-17H2;2*1-9,15-17H/b2-1-;2-1+;2-1-
InChIKeyKBBYPJTXGYUWGP-RUMMGSKOSA-N
MW681.79 g/mol
LogP8.55
Rot. Bonds6

About 5-[(Z)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;5-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

5-[(Z)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;5-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol (PubChem CID 163701124) has the molecular formula C42H39N3O6 and a molecular weight of 681.79 g/mol. Its IUPAC name is 5-[(Z)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;5-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(Z)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;5-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
PubChem CID163701124
Molecular FormulaC42H39N3O6
Molecular Weight681.79 g/mol
Exact Mass681.28
IUPAC Name5-[(Z)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;5-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
SMILESNc1ccc(/C=C\c2cc(N)cc(N)c2)cc1.Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1.Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C14H15N3.2C14H12O3/c3*15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9H,15-17H2;2*1-9,15-17H/b2-1-;2-1+;2-1-
InChIKeyKBBYPJTXGYUWGP-RUMMGSKOSA-N
XLogP8.55
TPSA199.44 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 58.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;5-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol?
The IUPAC name of 5-[(Z)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;5-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol (CID 163701124) is 5-[(Z)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;5-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(Z)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;5-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol?
The canonical SMILES for 5-[(Z)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;5-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol is Nc1ccc(/C=C\c2cc(N)cc(N)c2)cc1.Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1.Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1.
What is the InChIKey of 5-[(Z)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;5-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol?
The InChIKey is KBBYPJTXGYUWGP-RUMMGSKOSA-N. The full InChI is InChI=1S/C14H15N3.2C14H12O3/c3*15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9H,15-17H2;2*1-9,15-17H/b2-1-;2-1+;2-1-.
What are the key properties of 5-[(Z)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;5-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol?
5-[(Z)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;5-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol has a molecular weight of 681.79 g/mol, XLogP of 8.55, 6 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;5-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol is sourced from PubChem (CID 163701124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).