(Z)-5-[3-(1-adamantyl)-4-methoxyphenyl]-2-phenylpent-2-enal

C28H32O2 — CID 19920635

IUPAC(Z)-5-[3-(1-adamantyl)-4-methoxyphenyl]-2-phenylpent-2-enal
SMILESCOc1ccc(CC/C=C(\C=O)c2ccccc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H32O2/c1-30-27-11-10-20(6-5-9-25(19-29)24-7-3-2-4-8-24)15-26(27)28-16-21-12-22(17-28)14-23(13-21)18-28/h2-4,7-11,15,19,21-23H,5-6,12-14,16-18H2,1H3/b25-9+
InChIKeyRILYMDBAYUTLQY-YCPBAFNGSA-N
MW400.56 g/mol
LogP6.38
Rot. Bonds7

About (Z)-5-[3-(1-adamantyl)-4-methoxyphenyl]-2-phenylpent-2-enal

(Z)-5-[3-(1-adamantyl)-4-methoxyphenyl]-2-phenylpent-2-enal (PubChem CID 19920635) has the molecular formula C28H32O2 and a molecular weight of 400.56 g/mol. Its IUPAC name is (Z)-5-[3-(1-adamantyl)-4-methoxyphenyl]-2-phenylpent-2-enal.

Molecular Properties

Compound Name(Z)-5-[3-(1-adamantyl)-4-methoxyphenyl]-2-phenylpent-2-enal
PubChem CID19920635
Molecular FormulaC28H32O2
Molecular Weight400.56 g/mol
Exact Mass400.24
IUPAC Name(Z)-5-[3-(1-adamantyl)-4-methoxyphenyl]-2-phenylpent-2-enal
SMILESCOc1ccc(CC/C=C(\C=O)c2ccccc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H32O2/c1-30-27-11-10-20(6-5-9-25(19-29)24-7-3-2-4-8-24)15-26(27)28-16-21-12-22(17-28)14-23(13-21)18-28/h2-4,7-11,15,19,21-23H,5-6,12-14,16-18H2,1H3/b25-9+
InChIKeyRILYMDBAYUTLQY-YCPBAFNGSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-oxopent-2-en-2-yl]benzoate
CID 19920676
5-[4-(1-adamantyl)-3-methoxyphenyl]-2-phenylpent-2-enoic acid
CID 67693757
1-[5-(bromomethyl)-2-methoxyphenyl]adamantane
CID 19068276
methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-hydroxypent-2-en-2-yl]benzoate
CID 19920665
ethyl 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-(3-bromophenyl)pent-2-enoate
CID 54173443
1-[5-[(Z)-4-(benzenesulfonyl)but-2-en-2-yl]-2-methoxyphenyl]adamantane
CID 70161219
1-(2-methoxy-5-phenylphenyl)adamantane
CID 67688498
(2E,4Z)-7-[4-(1-adamantyl)-3-hydroxyphenyl]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dienoic acid
CID 19920594
benzoyl 5-(1-adamantyl)-2,4-dimethoxybenzoate
CID 175069112
5-[[3-(1-adamantyl)-4-methoxyphenyl]sulfanylmethyl]thiophene-3-carboxylic acid
CID 19068264
[1-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] formate
CID 151887617
4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid
CID 10112471

Frequently Asked Questions

What is the IUPAC name of (Z)-5-[3-(1-adamantyl)-4-methoxyphenyl]-2-phenylpent-2-enal?
The IUPAC name of (Z)-5-[3-(1-adamantyl)-4-methoxyphenyl]-2-phenylpent-2-enal (CID 19920635) is (Z)-5-[3-(1-adamantyl)-4-methoxyphenyl]-2-phenylpent-2-enal.
What is the SMILES notation for (Z)-5-[3-(1-adamantyl)-4-methoxyphenyl]-2-phenylpent-2-enal?
The canonical SMILES for (Z)-5-[3-(1-adamantyl)-4-methoxyphenyl]-2-phenylpent-2-enal is COc1ccc(CC/C=C(\C=O)c2ccccc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (Z)-5-[3-(1-adamantyl)-4-methoxyphenyl]-2-phenylpent-2-enal?
The InChIKey is RILYMDBAYUTLQY-YCPBAFNGSA-N. The full InChI is InChI=1S/C28H32O2/c1-30-27-11-10-20(6-5-9-25(19-29)24-7-3-2-4-8-24)15-26(27)28-16-21-12-22(17-28)14-23(13-21)18-28/h2-4,7-11,15,19,21-23H,5-6,12-14,16-18H2,1H3/b25-9+.
What are the key properties of (Z)-5-[3-(1-adamantyl)-4-methoxyphenyl]-2-phenylpent-2-enal?
(Z)-5-[3-(1-adamantyl)-4-methoxyphenyl]-2-phenylpent-2-enal has a molecular weight of 400.56 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[3-(1-adamantyl)-4-methoxyphenyl]-2-phenylpent-2-enal is sourced from PubChem (CID 19920635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).