8-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione

C27H28N4O8 — CID 118731448

IUPAC8-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1cc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C27H28N4O8/c1-29-22-24(30(2)27(34)31(3)25(22)33)28-26(29)39-18-11-9-15(12-19(18)35-4)8-10-17(32)16-13-20(36-5)23(38-7)21(14-16)37-6/h8-14H,1-7H3/b10-8+
InChIKeyXNVCNRYXMKBQNL-CSKARUKUSA-N
MW536.54 g/mol
LogP2.69
Rot. Bonds9

About 8-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione

8-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 118731448) has the molecular formula C27H28N4O8 and a molecular weight of 536.54 g/mol. Its IUPAC name is 8-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione
PubChem CID118731448
Molecular FormulaC27H28N4O8
Molecular Weight536.54 g/mol
Exact Mass536.19
IUPAC Name8-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1cc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C27H28N4O8/c1-29-22-24(30(2)27(34)31(3)25(22)33)28-26(29)39-18-11-9-15(12-19(18)35-4)8-10-17(32)16-13-20(36-5)23(38-7)21(14-16)37-6/h8-14H,1-7H3/b10-8+
InChIKeyXNVCNRYXMKBQNL-CSKARUKUSA-N
XLogP2.69
TPSA125.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.54
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione (CID 118731448) is 8-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione is COc1cc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of 8-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is XNVCNRYXMKBQNL-CSKARUKUSA-N. The full InChI is InChI=1S/C27H28N4O8/c1-29-22-24(30(2)27(34)31(3)25(22)33)28-26(29)39-18-11-9-15(12-19(18)35-4)8-10-17(32)16-13-20(36-5)23(38-7)21(14-16)37-6/h8-14H,1-7H3/b10-8+.
What are the key properties of 8-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione?
8-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 536.54 g/mol, XLogP of 2.69, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 118731448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).