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

C36H46O7 — CID 25053551

IUPAC4-[(E)-3-[5-(1-adamantyl)-2-hexoxy-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
SMILESCCCCCCOc1cc(OCOCCOC)c(C23CC4CC(CC(C4)C2)C3)cc1C(=O)/C=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C36H46O7/c1-3-4-5-6-13-42-33-20-34(43-24-41-15-14-40-2)31(36-21-26-16-27(22-36)18-28(17-26)23-36)19-30(33)32(37)12-9-25-7-10-29(11-8-25)35(38)39/h7-12,19-20,26-28H,3-6,13-18,21-24H2,1-2H3,(H,38,39)/b12-9+
InChIKeyMZFKBANFPPESFA-FMIVXFBMSA-N
MW590.76 g/mol
LogP7.71
Rot. Bonds17

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

4-[(E)-3-[5-(1-adamantyl)-2-hexoxy-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 25053551) has the molecular formula C36H46O7 and a molecular weight of 590.76 g/mol. Its IUPAC name is 4-[(E)-3-[5-(1-adamantyl)-2-hexoxy-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[5-(1-adamantyl)-2-hexoxy-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
PubChem CID25053551
Molecular FormulaC36H46O7
Molecular Weight590.76 g/mol
Exact Mass590.32
IUPAC Name4-[(E)-3-[5-(1-adamantyl)-2-hexoxy-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
SMILESCCCCCCOc1cc(OCOCCOC)c(C23CC4CC(CC(C4)C2)C3)cc1C(=O)/C=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C36H46O7/c1-3-4-5-6-13-42-33-20-34(43-24-41-15-14-40-2)31(36-21-26-16-27(22-36)18-28(17-26)23-36)19-30(33)32(37)12-9-25-7-10-29(11-8-25)35(38)39/h7-12,19-20,26-28H,3-6,13-18,21-24H2,1-2H3,(H,38,39)/b12-9+
InChIKeyMZFKBANFPPESFA-FMIVXFBMSA-N
XLogP7.71
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

4-[(E)-3-[5-(1-adamantyl)-4-(2-methoxyethoxymethoxy)-2-propylphenyl]-3-oxoprop-1-enyl]benzoic acid
CID 44561978
4-[2-[4-(1-adamantyl)-3-heptoxyphenyl]ethenyl]benzoic acid
CID 67584296
(E)-1-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 140637405
1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone
CID 57060377
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid
CID 67584306
3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate
CID 159220930
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid
CID 155758933
1-[2-(2-methoxyethoxymethoxy)-4-methylphenyl]adamantane
CID 54475408
4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide
CID 57126474
2-[2-[3-(1-adamantyl)-4-nonoxyphenyl]ethynyl]benzoic acid
CID 67626559

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[5-(1-adamantyl)-2-hexoxy-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[5-(1-adamantyl)-2-hexoxy-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid (CID 25053551) is 4-[(E)-3-[5-(1-adamantyl)-2-hexoxy-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[5-(1-adamantyl)-2-hexoxy-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[5-(1-adamantyl)-2-hexoxy-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid is CCCCCCOc1cc(OCOCCOC)c(C23CC4CC(CC(C4)C2)C3)cc1C(=O)/C=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-3-[5-(1-adamantyl)-2-hexoxy-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is MZFKBANFPPESFA-FMIVXFBMSA-N. The full InChI is InChI=1S/C36H46O7/c1-3-4-5-6-13-42-33-20-34(43-24-41-15-14-40-2)31(36-21-26-16-27(22-36)18-28(17-26)23-36)19-30(33)32(37)12-9-25-7-10-29(11-8-25)35(38)39/h7-12,19-20,26-28H,3-6,13-18,21-24H2,1-2H3,(H,38,39)/b12-9+.
What are the key properties of 4-[(E)-3-[5-(1-adamantyl)-2-hexoxy-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-[5-(1-adamantyl)-2-hexoxy-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 590.76 g/mol, XLogP of 7.71, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[5-(1-adamantyl)-2-hexoxy-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 25053551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).