4-[(E)-3-[5-(1-adamantyl)-2-benzyl-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid

C37H40O6 — CID 44562044

IUPAC4-[(E)-3-[5-(1-adamantyl)-2-benzyl-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
SMILESCOCCOCOc1cc(Cc2ccccc2)c(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C37H40O6/c1-41-13-14-42-24-43-35-19-31(18-26-5-3-2-4-6-26)32(34(38)12-9-25-7-10-30(11-8-25)36(39)40)20-33(35)37-21-27-15-28(22-37)17-29(16-27)23-37/h2-12,19-20,27-29H,13-18,21-24H2,1H3,(H,39,40)/b12-9+
InChIKeySYSFPTNXYBHJDL-FMIVXFBMSA-N
MW580.72 g/mol
LogP7.34
Rot. Bonds13

About 4-[(E)-3-[5-(1-adamantyl)-2-benzyl-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-[5-(1-adamantyl)-2-benzyl-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 44562044) has the molecular formula C37H40O6 and a molecular weight of 580.72 g/mol. Its IUPAC name is 4-[(E)-3-[5-(1-adamantyl)-2-benzyl-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[5-(1-adamantyl)-2-benzyl-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
PubChem CID44562044
Molecular FormulaC37H40O6
Molecular Weight580.72 g/mol
Exact Mass580.28
IUPAC Name4-[(E)-3-[5-(1-adamantyl)-2-benzyl-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
SMILESCOCCOCOc1cc(Cc2ccccc2)c(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C37H40O6/c1-41-13-14-42-24-43-35-19-31(18-26-5-3-2-4-6-26)32(34(38)12-9-25-7-10-30(11-8-25)36(39)40)20-33(35)37-21-27-15-28(22-37)17-29(16-27)23-37/h2-12,19-20,27-29H,13-18,21-24H2,1H3,(H,39,40)/b12-9+
InChIKeySYSFPTNXYBHJDL-FMIVXFBMSA-N
XLogP7.34
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[5-(1-adamantyl)-2-benzyl-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[5-(1-adamantyl)-2-benzyl-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid (CID 44562044) is 4-[(E)-3-[5-(1-adamantyl)-2-benzyl-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[5-(1-adamantyl)-2-benzyl-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[5-(1-adamantyl)-2-benzyl-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid is COCCOCOc1cc(Cc2ccccc2)c(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[(E)-3-[5-(1-adamantyl)-2-benzyl-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is SYSFPTNXYBHJDL-FMIVXFBMSA-N. The full InChI is InChI=1S/C37H40O6/c1-41-13-14-42-24-43-35-19-31(18-26-5-3-2-4-6-26)32(34(38)12-9-25-7-10-30(11-8-25)36(39)40)20-33(35)37-21-27-15-28(22-37)17-29(16-27)23-37/h2-12,19-20,27-29H,13-18,21-24H2,1H3,(H,39,40)/b12-9+.
What are the key properties of 4-[(E)-3-[5-(1-adamantyl)-2-benzyl-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-[5-(1-adamantyl)-2-benzyl-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 580.72 g/mol, XLogP of 7.34, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[5-(1-adamantyl)-2-benzyl-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 44562044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).