(1E,4E)-1-[3,5-dimethoxy-4-[[1-[[4-(oxan-2-yloxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one

C37H41N3O9 — CID 46231979

IUPAC(1E,4E)-1-[3,5-dimethoxy-4-[[1-[[4-(oxan-2-yloxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCc3cn(Cc4ccc(OC5CCCCO5)cc4)nn3)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C37H41N3O9/c1-42-31-18-26(19-32(43-2)36(31)46-5)9-13-29(41)14-10-27-20-33(44-3)37(34(21-27)45-4)48-24-28-23-40(39-38-28)22-25-11-15-30(16-12-25)49-35-8-6-7-17-47-35/h9-16,18-21,23,35H,6-8,17,22,24H2,1-5H3/b13-9+,14-10+
InChIKeyNWLLDQUAAKZMPD-UTLPMFLDSA-N
MW671.75 g/mol
LogP6.15
Rot. Bonds16

About (1E,4E)-1-[3,5-dimethoxy-4-[[1-[[4-(oxan-2-yloxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one

(1E,4E)-1-[3,5-dimethoxy-4-[[1-[[4-(oxan-2-yloxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one (PubChem CID 46231979) has the molecular formula C37H41N3O9 and a molecular weight of 671.75 g/mol. Its IUPAC name is (1E,4E)-1-[3,5-dimethoxy-4-[[1-[[4-(oxan-2-yloxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[3,5-dimethoxy-4-[[1-[[4-(oxan-2-yloxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
PubChem CID46231979
Molecular FormulaC37H41N3O9
Molecular Weight671.75 g/mol
Exact Mass671.28
IUPAC Name(1E,4E)-1-[3,5-dimethoxy-4-[[1-[[4-(oxan-2-yloxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCc3cn(Cc4ccc(OC5CCCCO5)cc4)nn3)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C37H41N3O9/c1-42-31-18-26(19-32(43-2)36(31)46-5)9-13-29(41)14-10-27-20-33(44-3)37(34(21-27)45-4)48-24-28-23-40(39-38-28)22-25-11-15-30(16-12-25)49-35-8-6-7-17-47-35/h9-16,18-21,23,35H,6-8,17,22,24H2,1-5H3/b13-9+,14-10+
InChIKeyNWLLDQUAAKZMPD-UTLPMFLDSA-N
XLogP6.15
TPSA121.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.75
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1E,4E)-1-[3,5-dimethoxy-4-[[1-[[4-(oxan-2-yloxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-[3,5-dimethoxy-4-[[1-[[4-(oxan-2-yloxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[3,5-dimethoxy-4-[[1-[[4-(oxan-2-yloxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one (CID 46231979) is (1E,4E)-1-[3,5-dimethoxy-4-[[1-[[4-(oxan-2-yloxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-[3,5-dimethoxy-4-[[1-[[4-(oxan-2-yloxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[3,5-dimethoxy-4-[[1-[[4-(oxan-2-yloxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one is COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCc3cn(Cc4ccc(OC5CCCCO5)cc4)nn3)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of (1E,4E)-1-[3,5-dimethoxy-4-[[1-[[4-(oxan-2-yloxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one?
The InChIKey is NWLLDQUAAKZMPD-UTLPMFLDSA-N. The full InChI is InChI=1S/C37H41N3O9/c1-42-31-18-26(19-32(43-2)36(31)46-5)9-13-29(41)14-10-27-20-33(44-3)37(34(21-27)45-4)48-24-28-23-40(39-38-28)22-25-11-15-30(16-12-25)49-35-8-6-7-17-47-35/h9-16,18-21,23,35H,6-8,17,22,24H2,1-5H3/b13-9+,14-10+.
What are the key properties of (1E,4E)-1-[3,5-dimethoxy-4-[[1-[[4-(oxan-2-yloxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one?
(1E,4E)-1-[3,5-dimethoxy-4-[[1-[[4-(oxan-2-yloxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one has a molecular weight of 671.75 g/mol, XLogP of 6.15, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-[3,5-dimethoxy-4-[[1-[[4-(oxan-2-yloxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 46231979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).