(Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-enal

C27H27F3O2 — CID 19920518

IUPAC(Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-enal
SMILESCOc1cc(/C=C(\C=O)c2cccc(C(F)(F)F)c2)ccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H27F3O2/c1-32-25-11-17(10-22(16-31)21-3-2-4-23(12-21)27(28,29)30)5-6-24(25)26-13-18-7-19(14-26)9-20(8-18)15-26/h2-6,10-12,16,18-20H,7-9,13-15H2,1H3/b22-10+
InChIKeyIWDIDJSWMCBCAD-LSHDLFTRSA-N
MW440.51 g/mol
LogP6.92
Rot. Bonds5

About (Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-enal

(Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-enal (PubChem CID 19920518) has the molecular formula C27H27F3O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is (Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-enal.

Molecular Properties

Compound Name(Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-enal
PubChem CID19920518
Molecular FormulaC27H27F3O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name(Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-enal
SMILESCOc1cc(/C=C(\C=O)c2cccc(C(F)(F)F)c2)ccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H27F3O2/c1-32-25-11-17(10-22(16-31)21-3-2-4-23(12-21)27(28,29)30)5-6-24(25)26-13-18-7-19(14-26)9-20(8-18)15-26/h2-6,10-12,16,18-20H,7-9,13-15H2,1H3/b22-10+
InChIKeyIWDIDJSWMCBCAD-LSHDLFTRSA-N
XLogP6.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 56.92
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-en-1-ol
CID 19920724
methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-oxopent-2-en-2-yl]benzoate
CID 19920676
(2E,4Z)-7-[4-(1-adamantyl)-3-hydroxyphenyl]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dienoic acid
CID 19920594
2,3-bis(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 91469122
(Z)-5-[3-(1-adamantyl)-4-methoxyphenyl]-2-phenylpent-2-enal
CID 19920635
5-[4-(1-adamantyl)-3-methoxyphenyl]-2-phenylpent-2-enoic acid
CID 67693757
[4-(1-adamantyl)-3-methoxyphenyl]methanol
CID 54143091
(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 67598062
benzoyl 5-(1-adamantyl)-2,4-dimethoxybenzoate
CID 175069112
methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-hydroxypent-2-en-2-yl]benzoate
CID 19920665
ethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate
CID 10502769
(E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 17391114

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-enal?
The IUPAC name of (Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-enal (CID 19920518) is (Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-enal.
What is the SMILES notation for (Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-enal?
The canonical SMILES for (Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-enal is COc1cc(/C=C(\C=O)c2cccc(C(F)(F)F)c2)ccc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-enal?
The InChIKey is IWDIDJSWMCBCAD-LSHDLFTRSA-N. The full InChI is InChI=1S/C27H27F3O2/c1-32-25-11-17(10-22(16-31)21-3-2-4-23(12-21)27(28,29)30)5-6-24(25)26-13-18-7-19(14-26)9-20(8-18)15-26/h2-6,10-12,16,18-20H,7-9,13-15H2,1H3/b22-10+.
What are the key properties of (Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-enal?
(Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-enal has a molecular weight of 440.51 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-enal is sourced from PubChem (CID 19920518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).