(E)-3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-enoic acid

C26H26O4 — CID 10179244

IUPAC(E)-3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2cc3c(c(C45CC6CC(CC(C6)C4)C5)c2)OCO3)cc1
InChIInChI=1S/C26H26O4/c27-24(28)6-3-16-1-4-20(5-2-16)21-10-22(25-23(11-21)29-15-30-25)26-12-17-7-18(13-26)9-19(8-17)14-26/h1-6,10-11,17-19H,7-9,12-15H2,(H,27,28)/b6-3+
InChIKeyYBGNRVCYLCJHHA-ZZXKWVIFSA-N
MW402.49 g/mol
LogP5.65
Rot. Bonds4

About (E)-3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-enoic acid (PubChem CID 10179244) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is (E)-3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-enoic acid
PubChem CID10179244
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name(E)-3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2cc3c(c(C45CC6CC(CC(C6)C4)C5)c2)OCO3)cc1
InChIInChI=1S/C26H26O4/c27-24(28)6-3-16-1-4-20(5-2-16)21-10-22(25-23(11-21)29-15-30-25)26-12-17-7-18(13-26)9-19(8-17)14-26/h1-6,10-11,17-19H,7-9,12-15H2,(H,27,28)/b6-3+
InChIKeyYBGNRVCYLCJHHA-ZZXKWVIFSA-N
XLogP5.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.65
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-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-enoic acid (CID 10179244) is (E)-3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2cc3c(c(C45CC6CC(CC(C6)C4)C5)c2)OCO3)cc1.
What is the InChIKey of (E)-3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is YBGNRVCYLCJHHA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C26H26O4/c27-24(28)6-3-16-1-4-20(5-2-16)21-10-22(25-23(11-21)29-15-30-25)26-12-17-7-18(13-26)9-19(8-17)14-26/h1-6,10-11,17-19H,7-9,12-15H2,(H,27,28)/b6-3+.
What are the key properties of (E)-3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 402.49 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 10179244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).