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

C28H30O4 — CID 157237556

IUPAC(E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid
SMILESCC(=O)COc1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H30O4/c1-18(29)17-32-26-8-7-24(23-5-2-19(3-6-23)4-9-27(30)31)13-25(26)28-14-20-10-21(15-28)12-22(11-20)16-28/h2-9,13,20-22H,10-12,14-17H2,1H3,(H,30,31)/b9-4+
InChIKeyAUUWXABBOBGTDS-RUDMXATFSA-N
MW430.54 g/mol
LogP5.89
Rot. Bonds7

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

(E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid (PubChem CID 157237556) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is (E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid
PubChem CID157237556
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name(E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid
SMILESCC(=O)COc1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H30O4/c1-18(29)17-32-26-8-7-24(23-5-2-19(3-6-23)4-9-27(30)31)13-25(26)28-14-20-10-21(15-28)12-22(11-20)16-28/h2-9,13,20-22H,10-12,14-17H2,1H3,(H,30,31)/b9-4+
InChIKeyAUUWXABBOBGTDS-RUDMXATFSA-N
XLogP5.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.89
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-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid (CID 157237556) is (E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid is CC(=O)COc1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is AUUWXABBOBGTDS-RUDMXATFSA-N. The full InChI is InChI=1S/C28H30O4/c1-18(29)17-32-26-8-7-24(23-5-2-19(3-6-23)4-9-27(30)31)13-25(26)28-14-20-10-21(15-28)12-22(11-20)16-28/h2-9,13,20-22H,10-12,14-17H2,1H3,(H,30,31)/b9-4+.
What are the key properties of (E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 430.54 g/mol, XLogP of 5.89, 7 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-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 157237556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).