5-[4-(1-adamantyl)-3-methoxyphenyl]-2-phenylpent-2-enoic acid

C28H32O3 — CID 67693757

IUPAC5-[4-(1-adamantyl)-3-methoxyphenyl]-2-phenylpent-2-enoic acid
SMILESCOc1cc(CCC=C(C(=O)O)c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H32O3/c1-31-26-15-19(6-5-9-24(27(29)30)23-7-3-2-4-8-23)10-11-25(26)28-16-20-12-21(17-28)14-22(13-20)18-28/h2-4,7-11,15,20-22H,5-6,12-14,16-18H2,1H3,(H,29,30)
InChIKeyUSTRGMFYQAFXKE-UHFFFAOYSA-N
MW416.56 g/mol
LogP6.26
Rot. Bonds7

About 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-phenylpent-2-enoic acid

5-[4-(1-adamantyl)-3-methoxyphenyl]-2-phenylpent-2-enoic acid (PubChem CID 67693757) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-phenylpent-2-enoic acid.

Molecular Properties

Compound Name5-[4-(1-adamantyl)-3-methoxyphenyl]-2-phenylpent-2-enoic acid
PubChem CID67693757
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Name5-[4-(1-adamantyl)-3-methoxyphenyl]-2-phenylpent-2-enoic acid
SMILESCOc1cc(CCC=C(C(=O)O)c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H32O3/c1-31-26-15-19(6-5-9-24(27(29)30)23-7-3-2-4-8-23)10-11-25(26)28-16-20-12-21(17-28)14-22(13-20)18-28/h2-4,7-11,15,20-22H,5-6,12-14,16-18H2,1H3,(H,29,30)
InChIKeyUSTRGMFYQAFXKE-UHFFFAOYSA-N
XLogP6.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-(3-bromophenyl)pent-2-enoate
CID 54173443
methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-oxopent-2-en-2-yl]benzoate
CID 19920676
methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-hydroxypent-2-en-2-yl]benzoate
CID 19920665
(Z)-5-[3-(1-adamantyl)-4-methoxyphenyl]-2-phenylpent-2-enal
CID 19920635
[4-(1-adamantyl)-3-methoxyphenyl]methanol
CID 54143091
[3-[4-(1-adamantyl)-3-methoxyphenyl]-3-hydroxyprop-1-ynyl] benzoate
CID 67573015
benzoyl 5-(1-adamantyl)-2,4-dimethoxybenzoate
CID 175069112
(2E,4Z)-7-[4-(1-adamantyl)-3-hydroxyphenyl]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dienoic acid
CID 19920594
4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride
CID 139908702
(Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-enal
CID 19920518
methyl (E)-2,5-diphenylpent-2-enoate
CID 24795397
1-[5-[(Z)-4-(benzenesulfonyl)but-2-en-2-yl]-2-methoxyphenyl]adamantane
CID 70161219

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-phenylpent-2-enoic acid?
The IUPAC name of 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-phenylpent-2-enoic acid (CID 67693757) is 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-phenylpent-2-enoic acid.
What is the SMILES notation for 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-phenylpent-2-enoic acid?
The canonical SMILES for 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-phenylpent-2-enoic acid is COc1cc(CCC=C(C(=O)O)c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-phenylpent-2-enoic acid?
The InChIKey is USTRGMFYQAFXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O3/c1-31-26-15-19(6-5-9-24(27(29)30)23-7-3-2-4-8-23)10-11-25(26)28-16-20-12-21(17-28)14-22(13-20)18-28/h2-4,7-11,15,20-22H,5-6,12-14,16-18H2,1H3,(H,29,30).
What are the key properties of 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-phenylpent-2-enoic acid?
5-[4-(1-adamantyl)-3-methoxyphenyl]-2-phenylpent-2-enoic acid has a molecular weight of 416.56 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-phenylpent-2-enoic acid is sourced from PubChem (CID 67693757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).