4-[(E)-5-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]oxypentoxyiminomethyl]benzene-1,2-diol

C27H29N3O4 — CID 177397840

IUPAC4-[(E)-5-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]oxypentoxyiminomethyl]benzene-1,2-diol
SMILESCCn1c2ccccc2c2cc(/C=N/OCCCCCO/N=C/c3ccc(O)c(O)c3)ccc21
InChIInChI=1S/C27H29N3O4/c1-2-30-24-9-5-4-8-22(24)23-16-20(10-12-25(23)30)18-28-33-14-6-3-7-15-34-29-19-21-11-13-26(31)27(32)17-21/h4-5,8-13,16-19,31-32H,2-3,6-7,14-15H2,1H3/b28-18+,29-19+
InChIKeyZXWSBIQJJHPSNE-UOSOPFLXSA-N
MW459.55 g/mol
LogP5.80
Rot. Bonds11

About 4-[(E)-5-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]oxypentoxyiminomethyl]benzene-1,2-diol

4-[(E)-5-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]oxypentoxyiminomethyl]benzene-1,2-diol (PubChem CID 177397840) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[(E)-5-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]oxypentoxyiminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-5-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]oxypentoxyiminomethyl]benzene-1,2-diol
PubChem CID177397840
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name4-[(E)-5-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]oxypentoxyiminomethyl]benzene-1,2-diol
SMILESCCn1c2ccccc2c2cc(/C=N/OCCCCCO/N=C/c3ccc(O)c(O)c3)ccc21
InChIInChI=1S/C27H29N3O4/c1-2-30-24-9-5-4-8-22(24)23-16-20(10-12-25(23)30)18-28-33-14-6-3-7-15-34-29-19-21-11-13-26(31)27(32)17-21/h4-5,8-13,16-19,31-32H,2-3,6-7,14-15H2,1H3/b28-18+,29-19+
InChIKeyZXWSBIQJJHPSNE-UOSOPFLXSA-N
XLogP5.80
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1E,6E)-7-(9-ethylcarbazol-3-yl)hepta-1,6-dienyl]-2-methoxyphenol
CID 141206117
2-[(9-ethylcarbazol-3-yl)methylideneamino]-3-methylpentan-1-ol
CID 132560861
(1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one
CID 89057721
1-(9-ethylcarbazol-3-yl)-N-(1,2,4-triazol-4-yl)methanimine
CID 781157
N-[(9-ethylcarbazol-3-yl)methylideneamino]-3,5-dihydroxybenzamide
CID 1011382
4-[(E)-methoxyiminomethyl]benzene-1,2-diol
CID 135443391
(3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile
CID 171377802
1-(9-ethylcarbazol-3-yl)-N-hydroxyprop-1-en-2-amine oxide
CID 163181667
4-[(9-ethylcarbazol-3-yl)methylideneamino]-N,N-dimethylaniline
CID 12752582
1-[(Z)-(9-ethylcarbazol-3-yl)methylideneamino]-3-phenylurea
CID 5432015
3-(3-bromoprop-1-enyl)-9-ethylcarbazole
CID 79324160
(E)-3-(9-ethylcarbazol-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 29198621

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-5-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]oxypentoxyiminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-5-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]oxypentoxyiminomethyl]benzene-1,2-diol (CID 177397840) is 4-[(E)-5-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]oxypentoxyiminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-5-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]oxypentoxyiminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-5-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]oxypentoxyiminomethyl]benzene-1,2-diol is CCn1c2ccccc2c2cc(/C=N/OCCCCCO/N=C/c3ccc(O)c(O)c3)ccc21.
What is the InChIKey of 4-[(E)-5-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]oxypentoxyiminomethyl]benzene-1,2-diol?
The InChIKey is ZXWSBIQJJHPSNE-UOSOPFLXSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-2-30-24-9-5-4-8-22(24)23-16-20(10-12-25(23)30)18-28-33-14-6-3-7-15-34-29-19-21-11-13-26(31)27(32)17-21/h4-5,8-13,16-19,31-32H,2-3,6-7,14-15H2,1H3/b28-18+,29-19+.
What are the key properties of 4-[(E)-5-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]oxypentoxyiminomethyl]benzene-1,2-diol?
4-[(E)-5-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]oxypentoxyiminomethyl]benzene-1,2-diol has a molecular weight of 459.55 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-5-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]oxypentoxyiminomethyl]benzene-1,2-diol is sourced from PubChem (CID 177397840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).