(E)-3-[4-[3-(1-adamantyl)-4-(cyanomethoxy)phenyl]phenyl]prop-2-enoic acid

C27H27NO3 — CID 46830625

IUPAC(E)-3-[4-[3-(1-adamantyl)-4-(cyanomethoxy)phenyl]phenyl]prop-2-enoic acid
SMILESN#CCOc1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H27NO3/c28-9-10-31-25-7-6-23(22-4-1-18(2-5-22)3-8-26(29)30)14-24(25)27-15-19-11-20(16-27)13-21(12-19)17-27/h1-8,14,19-21H,10-13,15-17H2,(H,29,30)/b8-3+
InChIKeyZGTOYYQZDLCJFD-FPYGCLRLSA-N
MW413.52 g/mol
LogP5.82
Rot. Bonds6

About (E)-3-[4-[3-(1-adamantyl)-4-(cyanomethoxy)phenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[3-(1-adamantyl)-4-(cyanomethoxy)phenyl]phenyl]prop-2-enoic acid (PubChem CID 46830625) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (E)-3-[4-[3-(1-adamantyl)-4-(cyanomethoxy)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(1-adamantyl)-4-(cyanomethoxy)phenyl]phenyl]prop-2-enoic acid
PubChem CID46830625
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name(E)-3-[4-[3-(1-adamantyl)-4-(cyanomethoxy)phenyl]phenyl]prop-2-enoic acid
SMILESN#CCOc1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H27NO3/c28-9-10-31-25-7-6-23(22-4-1-18(2-5-22)3-8-26(29)30)14-24(25)27-15-19-11-20(16-27)13-21(12-19)17-27/h1-8,14,19-21H,10-13,15-17H2,(H,29,30)/b8-3+
InChIKeyZGTOYYQZDLCJFD-FPYGCLRLSA-N
XLogP5.82
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-(1-adamantyl)-4-(cyanomethoxy)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-(cyanomethoxy)phenyl]phenyl]prop-2-enoic acid (CID 46830625) is (E)-3-[4-[3-(1-adamantyl)-4-(cyanomethoxy)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(1-adamantyl)-4-(cyanomethoxy)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(1-adamantyl)-4-(cyanomethoxy)phenyl]phenyl]prop-2-enoic acid is N#CCOc1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-3-[4-[3-(1-adamantyl)-4-(cyanomethoxy)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is ZGTOYYQZDLCJFD-FPYGCLRLSA-N. The full InChI is InChI=1S/C27H27NO3/c28-9-10-31-25-7-6-23(22-4-1-18(2-5-22)3-8-26(29)30)14-24(25)27-15-19-11-20(16-27)13-21(12-19)17-27/h1-8,14,19-21H,10-13,15-17H2,(H,29,30)/b8-3+.
What are the key properties of (E)-3-[4-[3-(1-adamantyl)-4-(cyanomethoxy)phenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-(1-adamantyl)-4-(cyanomethoxy)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 413.52 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(1-adamantyl)-4-(cyanomethoxy)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 46830625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).