4-[(1E,6E)-7-(9-ethylcarbazol-3-yl)hepta-1,6-dienyl]-2-methoxyphenol

C28H29NO2 — CID 141206117

IUPAC4-[(1E,6E)-7-(9-ethylcarbazol-3-yl)hepta-1,6-dienyl]-2-methoxyphenol
SMILESCCn1c2ccccc2c2cc(/C=C/CCC/C=C/c3ccc(O)c(OC)c3)ccc21
InChIInChI=1S/C28H29NO2/c1-3-29-25-14-10-9-13-23(25)24-19-21(15-17-26(24)29)11-7-5-4-6-8-12-22-16-18-27(30)28(20-22)31-2/h7-20,30H,3-6H2,1-2H3/b11-7+,12-8+
InChIKeyHMEZLGHUNGXTSO-MKICQXMISA-N
MW411.55 g/mol
LogP7.43
Rot. Bonds8

About 4-[(1E,6E)-7-(9-ethylcarbazol-3-yl)hepta-1,6-dienyl]-2-methoxyphenol

4-[(1E,6E)-7-(9-ethylcarbazol-3-yl)hepta-1,6-dienyl]-2-methoxyphenol (PubChem CID 141206117) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-[(1E,6E)-7-(9-ethylcarbazol-3-yl)hepta-1,6-dienyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(1E,6E)-7-(9-ethylcarbazol-3-yl)hepta-1,6-dienyl]-2-methoxyphenol
PubChem CID141206117
Molecular FormulaC28H29NO2
Molecular Weight411.55 g/mol
Exact Mass411.22
IUPAC Name4-[(1E,6E)-7-(9-ethylcarbazol-3-yl)hepta-1,6-dienyl]-2-methoxyphenol
SMILESCCn1c2ccccc2c2cc(/C=C/CCC/C=C/c3ccc(O)c(OC)c3)ccc21
InChIInChI=1S/C28H29NO2/c1-3-29-25-14-10-9-13-23(25)24-19-21(15-17-26(24)29)11-7-5-4-6-8-12-22-16-18-27(30)28(20-22)31-2/h7-20,30H,3-6H2,1-2H3/b11-7+,12-8+
InChIKeyHMEZLGHUNGXTSO-MKICQXMISA-N
XLogP7.43
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one
CID 89057721
(1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one
CID 58442655
3-(3-bromoprop-1-enyl)-9-ethylcarbazole
CID 79324160
4-[(9-ethylcarbazol-3-yl)methylidene]-1-(4-hydroxy-3-methoxyphenyl)-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-1,6-diene-3,5-dione
CID 74974644
4-[(E)-5-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]oxypentoxyiminomethyl]benzene-1,2-diol
CID 177397840
9-ethyl-3-[2-[4-(2-pyridin-4-ylethenyl)phenyl]ethenyl]carbazole
CID 71403116
(3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile
CID 171377802
[(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-enyl] acetate
CID 23725772
4-[2-(2-ethylphenyl)ethenyl]-2-methoxyphenol
CID 175950011
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-8-ol
CID 102159828
9-ethyl-3-[(E)-2-thiophen-2-ylethenyl]carbazole
CID 139207175
9-ethyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole iodide
CID 171700207

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,6E)-7-(9-ethylcarbazol-3-yl)hepta-1,6-dienyl]-2-methoxyphenol?
The IUPAC name of 4-[(1E,6E)-7-(9-ethylcarbazol-3-yl)hepta-1,6-dienyl]-2-methoxyphenol (CID 141206117) is 4-[(1E,6E)-7-(9-ethylcarbazol-3-yl)hepta-1,6-dienyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(1E,6E)-7-(9-ethylcarbazol-3-yl)hepta-1,6-dienyl]-2-methoxyphenol?
The canonical SMILES for 4-[(1E,6E)-7-(9-ethylcarbazol-3-yl)hepta-1,6-dienyl]-2-methoxyphenol is CCn1c2ccccc2c2cc(/C=C/CCC/C=C/c3ccc(O)c(OC)c3)ccc21.
What is the InChIKey of 4-[(1E,6E)-7-(9-ethylcarbazol-3-yl)hepta-1,6-dienyl]-2-methoxyphenol?
The InChIKey is HMEZLGHUNGXTSO-MKICQXMISA-N. The full InChI is InChI=1S/C28H29NO2/c1-3-29-25-14-10-9-13-23(25)24-19-21(15-17-26(24)29)11-7-5-4-6-8-12-22-16-18-27(30)28(20-22)31-2/h7-20,30H,3-6H2,1-2H3/b11-7+,12-8+.
What are the key properties of 4-[(1E,6E)-7-(9-ethylcarbazol-3-yl)hepta-1,6-dienyl]-2-methoxyphenol?
4-[(1E,6E)-7-(9-ethylcarbazol-3-yl)hepta-1,6-dienyl]-2-methoxyphenol has a molecular weight of 411.55 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,6E)-7-(9-ethylcarbazol-3-yl)hepta-1,6-dienyl]-2-methoxyphenol is sourced from PubChem (CID 141206117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).