methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]prop-2-enoate

C26H28O3 — CID 10293655

IUPACmethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C26H28O3/c1-29-25(28)9-4-17-2-5-21(6-3-17)22-7-8-24(27)23(13-22)26-14-18-10-19(15-26)12-20(11-18)16-26/h2-9,13,18-20,27H,10-12,14-16H2,1H3/b9-4+
InChIKeyUHRMRPFHRRLXNO-RUDMXATFSA-N
MW388.51 g/mol
LogP5.71
Rot. Bonds4

About methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]prop-2-enoate (PubChem CID 10293655) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]prop-2-enoate
PubChem CID10293655
Molecular FormulaC26H28O3
Molecular Weight388.51 g/mol
Exact Mass388.20
IUPAC Namemethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C26H28O3/c1-29-25(28)9-4-17-2-5-21(6-3-17)22-7-8-24(27)23(13-22)26-14-18-10-19(15-26)12-20(11-18)16-26/h2-9,13,18-20,27H,10-12,14-16H2,1H3/b9-4+
InChIKeyUHRMRPFHRRLXNO-RUDMXATFSA-N
XLogP5.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]prop-2-enoate (CID 10293655) is methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1.
What is the InChIKey of methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]prop-2-enoate?
The InChIKey is UHRMRPFHRRLXNO-RUDMXATFSA-N. The full InChI is InChI=1S/C26H28O3/c1-29-25(28)9-4-17-2-5-21(6-3-17)22-7-8-24(27)23(13-22)26-14-18-10-19(15-26)12-20(11-18)16-26/h2-9,13,18-20,27H,10-12,14-16H2,1H3/b9-4+.
What are the key properties of methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]prop-2-enoate has a molecular weight of 388.51 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 10293655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).