(1E,4E)-1-[4-[[1-(9-hydroxynonyl)triazol-4-yl]methoxy]-3,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one

C34H45N3O8 — CID 46231977

IUPAC(1E,4E)-1-[4-[[1-(9-hydroxynonyl)triazol-4-yl]methoxy]-3,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCc3cn(CCCCCCCCCO)nn3)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C34H45N3O8/c1-40-29-19-25(20-30(41-2)33(29)44-5)13-15-28(39)16-14-26-21-31(42-3)34(32(22-26)43-4)45-24-27-23-37(36-35-27)17-11-9-7-6-8-10-12-18-38/h13-16,19-23,38H,6-12,17-18,24H2,1-5H3/b15-13+,16-14+
InChIKeyNYNFWUUQXBKMLF-WXUKJITCSA-N
MW623.75 g/mol
LogP5.92
Rot. Bonds21

About (1E,4E)-1-[4-[[1-(9-hydroxynonyl)triazol-4-yl]methoxy]-3,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one

(1E,4E)-1-[4-[[1-(9-hydroxynonyl)triazol-4-yl]methoxy]-3,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one (PubChem CID 46231977) has the molecular formula C34H45N3O8 and a molecular weight of 623.75 g/mol. Its IUPAC name is (1E,4E)-1-[4-[[1-(9-hydroxynonyl)triazol-4-yl]methoxy]-3,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[4-[[1-(9-hydroxynonyl)triazol-4-yl]methoxy]-3,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
PubChem CID46231977
Molecular FormulaC34H45N3O8
Molecular Weight623.75 g/mol
Exact Mass623.32
IUPAC Name(1E,4E)-1-[4-[[1-(9-hydroxynonyl)triazol-4-yl]methoxy]-3,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCc3cn(CCCCCCCCCO)nn3)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C34H45N3O8/c1-40-29-19-25(20-30(41-2)33(29)44-5)13-15-28(39)16-14-26-21-31(42-3)34(32(22-26)43-4)45-24-27-23-37(36-35-27)17-11-9-7-6-8-10-12-18-38/h13-16,19-23,38H,6-12,17-18,24H2,1-5H3/b15-13+,16-14+
InChIKeyNYNFWUUQXBKMLF-WXUKJITCSA-N
XLogP5.92
TPSA123.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-[4-[[1-(9-hydroxynonyl)triazol-4-yl]methoxy]-3,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[4-[[1-(9-hydroxynonyl)triazol-4-yl]methoxy]-3,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one (CID 46231977) is (1E,4E)-1-[4-[[1-(9-hydroxynonyl)triazol-4-yl]methoxy]-3,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-[4-[[1-(9-hydroxynonyl)triazol-4-yl]methoxy]-3,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[4-[[1-(9-hydroxynonyl)triazol-4-yl]methoxy]-3,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one is COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCc3cn(CCCCCCCCCO)nn3)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of (1E,4E)-1-[4-[[1-(9-hydroxynonyl)triazol-4-yl]methoxy]-3,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one?
The InChIKey is NYNFWUUQXBKMLF-WXUKJITCSA-N. The full InChI is InChI=1S/C34H45N3O8/c1-40-29-19-25(20-30(41-2)33(29)44-5)13-15-28(39)16-14-26-21-31(42-3)34(32(22-26)43-4)45-24-27-23-37(36-35-27)17-11-9-7-6-8-10-12-18-38/h13-16,19-23,38H,6-12,17-18,24H2,1-5H3/b15-13+,16-14+.
What are the key properties of (1E,4E)-1-[4-[[1-(9-hydroxynonyl)triazol-4-yl]methoxy]-3,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one?
(1E,4E)-1-[4-[[1-(9-hydroxynonyl)triazol-4-yl]methoxy]-3,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one has a molecular weight of 623.75 g/mol, XLogP of 5.92, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-[4-[[1-(9-hydroxynonyl)triazol-4-yl]methoxy]-3,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 46231977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).