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

C27H28O4 — CID 68585599

IUPAC3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2cc3c(c(C45CC6CC(CC(C6)C4)C5)c2)OCCO3)cc1
InChIInChI=1S/C27H28O4/c28-25(29)6-3-17-1-4-21(5-2-17)22-12-23(26-24(13-22)30-7-8-31-26)27-14-18-9-19(15-27)11-20(10-18)16-27/h1-6,12-13,18-20H,7-11,14-16H2,(H,28,29)
InChIKeyIPIHMDMTPIWXRA-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.69
Rot. Bonds4

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

3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]prop-2-enoic acid (PubChem CID 68585599) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]prop-2-enoic acid
PubChem CID68585599
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2cc3c(c(C45CC6CC(CC(C6)C4)C5)c2)OCCO3)cc1
InChIInChI=1S/C27H28O4/c28-25(29)6-3-17-1-4-21(5-2-17)22-12-23(26-24(13-22)30-7-8-31-26)27-14-18-9-19(15-27)11-20(10-18)16-27/h1-6,12-13,18-20H,7-11,14-16H2,(H,28,29)
InChIKeyIPIHMDMTPIWXRA-UHFFFAOYSA-N
XLogP5.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.69
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 3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]prop-2-enoic acid (CID 68585599) is 3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(-c2cc3c(c(C45CC6CC(CC(C6)C4)C5)c2)OCCO3)cc1.
What is the InChIKey of 3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]prop-2-enoic acid?
The InChIKey is IPIHMDMTPIWXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4/c28-25(29)6-3-17-1-4-21(5-2-17)22-12-23(26-24(13-22)30-7-8-31-26)27-14-18-9-19(15-27)11-20(10-18)16-27/h1-6,12-13,18-20H,7-11,14-16H2,(H,28,29).
What are the key properties of 3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]prop-2-enoic acid?
3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]prop-2-enoic acid has a molecular weight of 416.52 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68585599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).