(1E,4E)-1,5-bis[4-(2-azidoethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one

C25H28N6O7 — CID 15986962

IUPAC(1E,4E)-1,5-bis[4-(2-azidoethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCCN=[N+]=[N-])c(OC)c2)cc(OC)c1OCCN=[N+]=[N-]
InChIInChI=1S/C25H28N6O7/c1-33-20-13-17(14-21(34-2)24(20)37-11-9-28-30-26)5-7-19(32)8-6-18-15-22(35-3)25(23(16-18)36-4)38-12-10-29-31-27/h5-8,13-16H,9-12H2,1-4H3/b7-5+,8-6+
InChIKeyHXPURBVOUOJKTA-KQQUZDAGSA-N
MW524.53 g/mol
LogP5.39
Rot. Bonds16

About (1E,4E)-1,5-bis[4-(2-azidoethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one

(1E,4E)-1,5-bis[4-(2-azidoethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one (PubChem CID 15986962) has the molecular formula C25H28N6O7 and a molecular weight of 524.53 g/mol. Its IUPAC name is (1E,4E)-1,5-bis[4-(2-azidoethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis[4-(2-azidoethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one
PubChem CID15986962
Molecular FormulaC25H28N6O7
Molecular Weight524.53 g/mol
Exact Mass524.20
IUPAC Name(1E,4E)-1,5-bis[4-(2-azidoethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCCN=[N+]=[N-])c(OC)c2)cc(OC)c1OCCN=[N+]=[N-]
InChIInChI=1S/C25H28N6O7/c1-33-20-13-17(14-21(34-2)24(20)37-11-9-28-30-26)5-7-19(32)8-6-18-15-22(35-3)25(23(16-18)36-4)38-12-10-29-31-27/h5-8,13-16H,9-12H2,1-4H3/b7-5+,8-6+
InChIKeyHXPURBVOUOJKTA-KQQUZDAGSA-N
XLogP5.39
TPSA169.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one
CID 67519396
(1E,4E)-1,5-bis[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]penta-1,4-dien-3-one
CID 102029680
(1E,4E)-1,5-bis(3,4-dimethoxy-5-nitrosophenyl)penta-1,4-dien-3-one
CID 88867522
[4-(3-azidoprop-1-enyl)-2,6-dimethoxyphenyl] acetate
CID 169462842
3-(4-but-3-enoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 77034144
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
(E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516859
1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 173037255
(E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516857
(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 137360965
(E)-3-[4-[2-[2-[2-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
CID 89033467
(1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 46231643

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis[4-(2-azidoethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis[4-(2-azidoethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one (CID 15986962) is (1E,4E)-1,5-bis[4-(2-azidoethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis[4-(2-azidoethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis[4-(2-azidoethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one is COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCCN=[N+]=[N-])c(OC)c2)cc(OC)c1OCCN=[N+]=[N-].
What is the InChIKey of (1E,4E)-1,5-bis[4-(2-azidoethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one?
The InChIKey is HXPURBVOUOJKTA-KQQUZDAGSA-N. The full InChI is InChI=1S/C25H28N6O7/c1-33-20-13-17(14-21(34-2)24(20)37-11-9-28-30-26)5-7-19(32)8-6-18-15-22(35-3)25(23(16-18)36-4)38-12-10-29-31-27/h5-8,13-16H,9-12H2,1-4H3/b7-5+,8-6+.
What are the key properties of (1E,4E)-1,5-bis[4-(2-azidoethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one?
(1E,4E)-1,5-bis[4-(2-azidoethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one has a molecular weight of 524.53 g/mol, XLogP of 5.39, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis[4-(2-azidoethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 15986962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).