(E)-3-[4-(1,3-dicyclohexyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

C45H70N4O14 — CID 157333043

IUPAC(E)-3-[4-(1,3-dicyclohexyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCO.O=C(O)/C=C/c1ccc(-c2nc3c([nH]2)c(=O)n(C2CCCCC2)c(=O)n3C2CCCCC2)cc1
InChIInChI=1S/C26H30N4O4.C19H40O10/c31-21(32)16-13-17-11-14-18(15-12-17)23-27-22-24(28-23)29(19-7-3-1-4-8-19)26(34)30(25(22)33)20-9-5-2-6-10-20;1-21-4-5-23-8-9-25-12-13-27-16-17-29-19-18-28-15-14-26-11-10-24-7-6-22-3-2-20/h11-16,19-20H,1-10H2,(H,27,28)(H,31,32);20H,2-19H2,1H3/b16-13+;
InChIKeyBFMYHGHIDJNQAX-ZUQRMPMESA-N
MW891.07 g/mol
LogP4.42
Rot. Bonds31

About (E)-3-[4-(1,3-dicyclohexyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

(E)-3-[4-(1,3-dicyclohexyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol (PubChem CID 157333043) has the molecular formula C45H70N4O14 and a molecular weight of 891.07 g/mol. Its IUPAC name is (E)-3-[4-(1,3-dicyclohexyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol.

Molecular Properties

Compound Name(E)-3-[4-(1,3-dicyclohexyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
PubChem CID157333043
Molecular FormulaC45H70N4O14
Molecular Weight891.07 g/mol
Exact Mass890.49
IUPAC Name(E)-3-[4-(1,3-dicyclohexyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCO.O=C(O)/C=C/c1ccc(-c2nc3c([nH]2)c(=O)n(C2CCCCC2)c(=O)n3C2CCCCC2)cc1
InChIInChI=1S/C26H30N4O4.C19H40O10/c31-21(32)16-13-17-11-14-18(15-12-17)23-27-22-24(28-23)29(19-7-3-1-4-8-19)26(34)30(25(22)33)20-9-5-2-6-10-20;1-21-4-5-23-8-9-25-12-13-27-16-17-29-19-18-28-15-14-26-11-10-24-7-6-22-3-2-20/h11-16,19-20H,1-10H2,(H,27,28)(H,31,32);20H,2-19H2,1H3/b16-13+;
InChIKeyBFMYHGHIDJNQAX-ZUQRMPMESA-N
XLogP4.42
TPSA213.28 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.07
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(1,3-dicyclohexyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1,3-dicyclohexyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol?
The IUPAC name of (E)-3-[4-(1,3-dicyclohexyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol (CID 157333043) is (E)-3-[4-(1,3-dicyclohexyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol.
What is the SMILES notation for (E)-3-[4-(1,3-dicyclohexyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol?
The canonical SMILES for (E)-3-[4-(1,3-dicyclohexyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol is COCCOCCOCCOCCOCCOCCOCCOCCOCCO.O=C(O)/C=C/c1ccc(-c2nc3c([nH]2)c(=O)n(C2CCCCC2)c(=O)n3C2CCCCC2)cc1.
What is the InChIKey of (E)-3-[4-(1,3-dicyclohexyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol?
The InChIKey is BFMYHGHIDJNQAX-ZUQRMPMESA-N. The full InChI is InChI=1S/C26H30N4O4.C19H40O10/c31-21(32)16-13-17-11-14-18(15-12-17)23-27-22-24(28-23)29(19-7-3-1-4-8-19)26(34)30(25(22)33)20-9-5-2-6-10-20;1-21-4-5-23-8-9-25-12-13-27-16-17-29-19-18-28-15-14-26-11-10-24-7-6-22-3-2-20/h11-16,19-20H,1-10H2,(H,27,28)(H,31,32);20H,2-19H2,1H3/b16-13+;.
What are the key properties of (E)-3-[4-(1,3-dicyclohexyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol?
(E)-3-[4-(1,3-dicyclohexyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol has a molecular weight of 891.07 g/mol, XLogP of 4.42, 31 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1,3-dicyclohexyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 157333043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).