(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(4-nitro-1H-indol-3-yl)hepta-1,6-diene-3,5-dione

C22H18N2O6 — CID 68555325

IUPAC(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(4-nitro-1H-indol-3-yl)hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2c[nH]c3cccc([N+](=O)[O-])c23)cc1O
InChIInChI=1S/C22H18N2O6/c1-30-21-10-6-14(11-20(21)27)5-8-16(25)12-17(26)9-7-15-13-23-18-3-2-4-19(22(15)18)24(28)29/h2-11,13,23,27H,12H2,1H3/b8-5+,9-7+
InChIKeyTXBZBYOJNYBQIT-OCIXRKKMSA-N
MW406.39 g/mol
LogP4.05
Rot. Bonds8

About (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(4-nitro-1H-indol-3-yl)hepta-1,6-diene-3,5-dione

(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(4-nitro-1H-indol-3-yl)hepta-1,6-diene-3,5-dione (PubChem CID 68555325) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(4-nitro-1H-indol-3-yl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(4-nitro-1H-indol-3-yl)hepta-1,6-diene-3,5-dione
PubChem CID68555325
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(4-nitro-1H-indol-3-yl)hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2c[nH]c3cccc([N+](=O)[O-])c23)cc1O
InChIInChI=1S/C22H18N2O6/c1-30-21-10-6-14(11-20(21)27)5-8-16(25)12-17(26)9-7-15-13-23-18-3-2-4-19(22(15)18)24(28)29/h2-11,13,23,27H,12H2,1H3/b8-5+,9-7+
InChIKeyTXBZBYOJNYBQIT-OCIXRKKMSA-N
XLogP4.05
TPSA122.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-nitro-1H-indol-3-yl)hepta-1,6-diene-3,5-dione
CID 68554908
(1E,6E)-1-(2,3-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68547475
1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553890
(1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552536
1-(3-hydroxy-4-methoxyphenyl)-7-naphthalen-2-ylhepta-1,6-diene-3,5-dione
CID 68550038
1-(4-fluoro-3-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553866
(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(1H-imidazol-2-yl)hepta-1,6-diene-3,5-dione
CID 68551455
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 66849635
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(4-nitro-1H-indol-3-yl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(4-nitro-1H-indol-3-yl)hepta-1,6-diene-3,5-dione (CID 68555325) is (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(4-nitro-1H-indol-3-yl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(4-nitro-1H-indol-3-yl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(4-nitro-1H-indol-3-yl)hepta-1,6-diene-3,5-dione is COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2c[nH]c3cccc([N+](=O)[O-])c23)cc1O.
What is the InChIKey of (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(4-nitro-1H-indol-3-yl)hepta-1,6-diene-3,5-dione?
The InChIKey is TXBZBYOJNYBQIT-OCIXRKKMSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-30-21-10-6-14(11-20(21)27)5-8-16(25)12-17(26)9-7-15-13-23-18-3-2-4-19(22(15)18)24(28)29/h2-11,13,23,27H,12H2,1H3/b8-5+,9-7+.
What are the key properties of (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(4-nitro-1H-indol-3-yl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(4-nitro-1H-indol-3-yl)hepta-1,6-diene-3,5-dione has a molecular weight of 406.39 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-(3-hydroxy-4-methoxyphenyl)-7-(4-nitro-1H-indol-3-yl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68555325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).