(E)-3-[4-(1-benzyl-2,6-dioxo-3-propyl-7H-purin-8-yl)phenyl]prop-2-enoic acid

C24H22N4O4 — CID 14425350

IUPAC(E)-3-[4-(1-benzyl-2,6-dioxo-3-propyl-7H-purin-8-yl)phenyl]prop-2-enoic acid
SMILESCCCn1c(=O)n(Cc2ccccc2)c(=O)c2[nH]c(-c3ccc(/C=C/C(=O)O)cc3)nc21
InChIInChI=1S/C24H22N4O4/c1-2-14-27-22-20(23(31)28(24(27)32)15-17-6-4-3-5-7-17)25-21(26-22)18-11-8-16(9-12-18)10-13-19(29)30/h3-13H,2,14-15H2,1H3,(H,25,26)(H,29,30)/b13-10+
InChIKeyVEBGGRQCTLTELZ-JLHYYAGUSA-N
MW430.46 g/mol
LogP3.11
Rot. Bonds7

About (E)-3-[4-(1-benzyl-2,6-dioxo-3-propyl-7H-purin-8-yl)phenyl]prop-2-enoic acid

(E)-3-[4-(1-benzyl-2,6-dioxo-3-propyl-7H-purin-8-yl)phenyl]prop-2-enoic acid (PubChem CID 14425350) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is (E)-3-[4-(1-benzyl-2,6-dioxo-3-propyl-7H-purin-8-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(1-benzyl-2,6-dioxo-3-propyl-7H-purin-8-yl)phenyl]prop-2-enoic acid
PubChem CID14425350
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name(E)-3-[4-(1-benzyl-2,6-dioxo-3-propyl-7H-purin-8-yl)phenyl]prop-2-enoic acid
SMILESCCCn1c(=O)n(Cc2ccccc2)c(=O)c2[nH]c(-c3ccc(/C=C/C(=O)O)cc3)nc21
InChIInChI=1S/C24H22N4O4/c1-2-14-27-22-20(23(31)28(24(27)32)15-17-6-4-3-5-7-17)25-21(26-22)18-11-8-16(9-12-18)10-13-19(29)30/h3-13H,2,14-15H2,1H3,(H,25,26)(H,29,30)/b13-10+
InChIKeyVEBGGRQCTLTELZ-JLHYYAGUSA-N
XLogP3.11
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (E)-3-[4-(1-benzyl-2,6-dioxo-3-propyl-7H-purin-8-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(1-benzyl-2,6-dioxo-3-propyl-7H-purin-8-yl)phenyl]prop-2-enoic acid (CID 14425350) is (E)-3-[4-(1-benzyl-2,6-dioxo-3-propyl-7H-purin-8-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(1-benzyl-2,6-dioxo-3-propyl-7H-purin-8-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(1-benzyl-2,6-dioxo-3-propyl-7H-purin-8-yl)phenyl]prop-2-enoic acid is CCCn1c(=O)n(Cc2ccccc2)c(=O)c2[nH]c(-c3ccc(/C=C/C(=O)O)cc3)nc21.
What is the InChIKey of (E)-3-[4-(1-benzyl-2,6-dioxo-3-propyl-7H-purin-8-yl)phenyl]prop-2-enoic acid?
The InChIKey is VEBGGRQCTLTELZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-2-14-27-22-20(23(31)28(24(27)32)15-17-6-4-3-5-7-17)25-21(26-22)18-11-8-16(9-12-18)10-13-19(29)30/h3-13H,2,14-15H2,1H3,(H,25,26)(H,29,30)/b13-10+.
What are the key properties of (E)-3-[4-(1-benzyl-2,6-dioxo-3-propyl-7H-purin-8-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-(1-benzyl-2,6-dioxo-3-propyl-7H-purin-8-yl)phenyl]prop-2-enoic acid has a molecular weight of 430.46 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1-benzyl-2,6-dioxo-3-propyl-7H-purin-8-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 14425350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).