(E)-2-(1-adamantyl)-4-(4-bromophenyl)but-3-enoic acid

C20H23BrO2 — CID 69254377

IUPAC(E)-2-(1-adamantyl)-4-(4-bromophenyl)but-3-enoic acid
SMILESO=C(O)C(/C=C/c1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23BrO2/c21-17-4-1-13(2-5-17)3-6-18(19(22)23)20-10-14-7-15(11-20)9-16(8-14)12-20/h1-6,14-16,18H,7-12H2,(H,22,23)/b6-3+
InChIKeyNJQAMUOJIOJJQB-ZZXKWVIFSA-N
MW375.31 g/mol
LogP5.38
Rot. Bonds4

About (E)-2-(1-adamantyl)-4-(4-bromophenyl)but-3-enoic acid

(E)-2-(1-adamantyl)-4-(4-bromophenyl)but-3-enoic acid (PubChem CID 69254377) has the molecular formula C20H23BrO2 and a molecular weight of 375.31 g/mol. Its IUPAC name is (E)-2-(1-adamantyl)-4-(4-bromophenyl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-2-(1-adamantyl)-4-(4-bromophenyl)but-3-enoic acid
PubChem CID69254377
Molecular FormulaC20H23BrO2
Molecular Weight375.31 g/mol
Exact Mass374.09
IUPAC Name(E)-2-(1-adamantyl)-4-(4-bromophenyl)but-3-enoic acid
SMILESO=C(O)C(/C=C/c1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23BrO2/c21-17-4-1-13(2-5-17)3-6-18(19(22)23)20-10-14-7-15(11-20)9-16(8-14)12-20/h1-6,14-16,18H,7-12H2,(H,22,23)/b6-3+
InChIKeyNJQAMUOJIOJJQB-ZZXKWVIFSA-N
XLogP5.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.31
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1-adamantyl)-4-(4-bromophenyl)but-3-enoic acid?
The IUPAC name of (E)-2-(1-adamantyl)-4-(4-bromophenyl)but-3-enoic acid (CID 69254377) is (E)-2-(1-adamantyl)-4-(4-bromophenyl)but-3-enoic acid.
What is the SMILES notation for (E)-2-(1-adamantyl)-4-(4-bromophenyl)but-3-enoic acid?
The canonical SMILES for (E)-2-(1-adamantyl)-4-(4-bromophenyl)but-3-enoic acid is O=C(O)C(/C=C/c1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-2-(1-adamantyl)-4-(4-bromophenyl)but-3-enoic acid?
The InChIKey is NJQAMUOJIOJJQB-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H23BrO2/c21-17-4-1-13(2-5-17)3-6-18(19(22)23)20-10-14-7-15(11-20)9-16(8-14)12-20/h1-6,14-16,18H,7-12H2,(H,22,23)/b6-3+.
What are the key properties of (E)-2-(1-adamantyl)-4-(4-bromophenyl)but-3-enoic acid?
(E)-2-(1-adamantyl)-4-(4-bromophenyl)but-3-enoic acid has a molecular weight of 375.31 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1-adamantyl)-4-(4-bromophenyl)but-3-enoic acid is sourced from PubChem (CID 69254377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).