(2E,4Z)-7-[4-(1-adamantyl)-3-hydroxyphenyl]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dienoic acid

C30H31F3O3 — CID 19920594

IUPAC(2E,4Z)-7-[4-(1-adamantyl)-3-hydroxyphenyl]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dienoic acid
SMILESO=C(O)/C=C/C(=C/CCc1ccc(C23CC4CC(CC(C4)C2)C3)c(O)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H31F3O3/c31-30(32,33)25-6-2-5-24(15-25)23(8-10-28(35)36)4-1-3-19-7-9-26(27(34)14-19)29-16-20-11-21(17-29)13-22(12-20)18-29/h2,4-10,14-15,20-22,34H,1,3,11-13,16-18H2,(H,35,36)/b10-8+,23-4-
InChIKeyVGTQKTUSZALGRT-HZESTXQUSA-N
MW496.57 g/mol
LogP7.54
Rot. Bonds7

About (2E,4Z)-7-[4-(1-adamantyl)-3-hydroxyphenyl]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dienoic acid

(2E,4Z)-7-[4-(1-adamantyl)-3-hydroxyphenyl]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dienoic acid (PubChem CID 19920594) has the molecular formula C30H31F3O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is (2E,4Z)-7-[4-(1-adamantyl)-3-hydroxyphenyl]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-7-[4-(1-adamantyl)-3-hydroxyphenyl]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dienoic acid
PubChem CID19920594
Molecular FormulaC30H31F3O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name(2E,4Z)-7-[4-(1-adamantyl)-3-hydroxyphenyl]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dienoic acid
SMILESO=C(O)/C=C/C(=C/CCc1ccc(C23CC4CC(CC(C4)C2)C3)c(O)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H31F3O3/c31-30(32,33)25-6-2-5-24(15-25)23(8-10-28(35)36)4-1-3-19-7-9-26(27(34)14-19)29-16-20-11-21(17-29)13-22(12-20)18-29/h2,4-10,14-15,20-22,34H,1,3,11-13,16-18H2,(H,35,36)/b10-8+,23-4-
InChIKeyVGTQKTUSZALGRT-HZESTXQUSA-N
XLogP7.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-5-[5-hydroxy-4-[3-(trifluoromethyl)phenyl]pent-3-enyl]phenol
CID 173323781
5-[4-(1-adamantyl)-3-methoxyphenyl]-2-phenylpent-2-enoic acid
CID 67693757
methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-oxopent-2-en-2-yl]benzoate
CID 19920676
(Z)-5-[3-(1-adamantyl)-4-methoxyphenyl]-2-phenylpent-2-enal
CID 19920635
(Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-enal
CID 19920518
(Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-en-1-ol
CID 19920724
N-(1-adamantylmethyl)-3-(trifluoromethyl)benzamide
CID 4553132
N'-(1-adamantyl)-3-(trifluoromethyl)benzohydrazide
CID 134093435
dimethyl 2-[(Z)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-[3-(trifluoromethyl)phenyl]pent-2-enyl]propanedioate
CID 86748818
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 78796629
3-[4-[5-(1-adamantyl)-4-hydroxy-2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 74064217
3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 24725694

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-7-[4-(1-adamantyl)-3-hydroxyphenyl]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-7-[4-(1-adamantyl)-3-hydroxyphenyl]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dienoic acid (CID 19920594) is (2E,4Z)-7-[4-(1-adamantyl)-3-hydroxyphenyl]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-7-[4-(1-adamantyl)-3-hydroxyphenyl]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-7-[4-(1-adamantyl)-3-hydroxyphenyl]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dienoic acid is O=C(O)/C=C/C(=C/CCc1ccc(C23CC4CC(CC(C4)C2)C3)c(O)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2E,4Z)-7-[4-(1-adamantyl)-3-hydroxyphenyl]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dienoic acid?
The InChIKey is VGTQKTUSZALGRT-HZESTXQUSA-N. The full InChI is InChI=1S/C30H31F3O3/c31-30(32,33)25-6-2-5-24(15-25)23(8-10-28(35)36)4-1-3-19-7-9-26(27(34)14-19)29-16-20-11-21(17-29)13-22(12-20)18-29/h2,4-10,14-15,20-22,34H,1,3,11-13,16-18H2,(H,35,36)/b10-8+,23-4-.
What are the key properties of (2E,4Z)-7-[4-(1-adamantyl)-3-hydroxyphenyl]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dienoic acid?
(2E,4Z)-7-[4-(1-adamantyl)-3-hydroxyphenyl]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dienoic acid has a molecular weight of 496.57 g/mol, XLogP of 7.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-7-[4-(1-adamantyl)-3-hydroxyphenyl]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dienoic acid is sourced from PubChem (CID 19920594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).