(E)-3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]-N-hydroxyprop-2-enamide

C27H29NO4 — CID 15986421

IUPAC(E)-3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2cc3c(c(C45CC6CC(CC(C6)C4)C5)c2)OCCO3)cc1)NO
InChIInChI=1S/C27H29NO4/c29-25(28-30)6-3-17-1-4-21(5-2-17)22-12-23(26-24(13-22)31-7-8-32-26)27-14-18-9-19(15-27)11-20(10-18)16-27/h1-6,12-13,18-20,30H,7-11,14-16H2,(H,28,29)/b6-3+
InChIKeyRQLXJYQRRHKXLX-ZZXKWVIFSA-N
MW431.53 g/mol
LogP5.11
Rot. Bonds4

About (E)-3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 15986421) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is (E)-3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID15986421
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name(E)-3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2cc3c(c(C45CC6CC(CC(C6)C4)C5)c2)OCCO3)cc1)NO
InChIInChI=1S/C27H29NO4/c29-25(28-30)6-3-17-1-4-21(5-2-17)22-12-23(26-24(13-22)31-7-8-32-26)27-14-18-9-19(15-27)11-20(10-18)16-27/h1-6,12-13,18-20,30H,7-11,14-16H2,(H,28,29)/b6-3+
InChIKeyRQLXJYQRRHKXLX-ZZXKWVIFSA-N
XLogP5.11
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]-N-hydroxyprop-2-enamide (CID 15986421) is (E)-3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc(-c2cc3c(c(C45CC6CC(CC(C6)C4)C5)c2)OCCO3)cc1)NO.
What is the InChIKey of (E)-3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is RQLXJYQRRHKXLX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C27H29NO4/c29-25(28-30)6-3-17-1-4-21(5-2-17)22-12-23(26-24(13-22)31-7-8-32-26)27-14-18-9-19(15-27)11-20(10-18)16-27/h1-6,12-13,18-20,30H,7-11,14-16H2,(H,28,29)/b6-3+.
What are the key properties of (E)-3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 431.53 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 15986421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).