3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid

C29H34O4 — CID 155758933

IUPAC3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2ccc(OCCCCO)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C29H34O4/c30-11-1-2-12-33-27-9-8-25(24-6-3-20(4-7-24)5-10-28(31)32)16-26(27)29-17-21-13-22(18-29)15-23(14-21)19-29/h3-10,16,21-23,30H,1-2,11-15,17-19H2,(H,31,32)
InChIKeyWYYGFZDBQCLUBV-UHFFFAOYSA-N
MW446.59 g/mol
LogP6.07
Rot. Bonds9

About 3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid

3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid (PubChem CID 155758933) has the molecular formula C29H34O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is 3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid
PubChem CID155758933
Molecular FormulaC29H34O4
Molecular Weight446.59 g/mol
Exact Mass446.25
IUPAC Name3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2ccc(OCCCCO)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C29H34O4/c30-11-1-2-12-33-27-9-8-25(24-6-3-20(4-7-24)5-10-28(31)32)16-26(27)29-17-21-13-22(18-29)15-23(14-21)19-29/h3-10,16,21-23,30H,1-2,11-15,17-19H2,(H,31,32)
InChIKeyWYYGFZDBQCLUBV-UHFFFAOYSA-N
XLogP6.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-tricyclo[4.3.1.13,8]undecanyl)phenoxy]pentanoic acid
CID 134394757
(E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid
CID 157237556
3-[4-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]prop-2-enoic acid
CID 90907725
(E)-3-[4-[3-(1-adamantyl)-4-[1-(hydroxyamino)-1-oxopropan-2-yl]oxyphenyl]phenyl]prop-2-enoic acid
CID 153307898
(E)-3-[4-[3-(1-adamantyl)-4-(4-morpholin-4-ylbutanoyloxy)phenyl]phenyl]prop-2-enoic acid
CID 46239562
(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid
CID 22134784
3-[4-[5-(1-adamantyl)-2,3-dihydro-1,4-benzodioxin-7-yl]phenyl]prop-2-enoic acid
CID 68585599
(E)-3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-enoic acid
CID 10179244
3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid
CID 74064216
(E)-3-[4-[4-[5-(hydroxyamino)-5-oxopentoxy]-3-(1-methylcyclohexyl)phenyl]phenyl]prop-2-enoic acid
CID 134388688
2-(1-adamantyl)-4-[3-[(E)-2-carboxyethenyl]-4-methoxyphenyl]phenolate
CID 54719344
(E)-3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid
CID 134482664

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid (CID 155758933) is 3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(-c2ccc(OCCCCO)c(C34CC5CC(CC(C5)C3)C4)c2)cc1.
What is the InChIKey of 3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is WYYGFZDBQCLUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O4/c30-11-1-2-12-33-27-9-8-25(24-6-3-20(4-7-24)5-10-28(31)32)16-26(27)29-17-21-13-22(18-29)15-23(14-21)19-29/h3-10,16,21-23,30H,1-2,11-15,17-19H2,(H,31,32).
What are the key properties of 3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid?
3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 446.59 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 155758933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).