ethyl 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-(3-bromophenyl)pent-2-enoate

C30H35BrO3 — CID 54173443

IUPACethyl 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-(3-bromophenyl)pent-2-enoate
SMILESCCOC(=O)C(=CCCc1ccc(C23CC4CC(CC(C4)C2)C3)c(OC)c1)c1cccc(Br)c1
InChIInChI=1S/C30H35BrO3/c1-3-34-29(32)26(24-7-5-8-25(31)16-24)9-4-6-20-10-11-27(28(15-20)33-2)30-17-21-12-22(18-30)14-23(13-21)19-30/h5,7-11,15-16,21-23H,3-4,6,12-14,17-19H2,1-2H3
InChIKeyOWPNUHMXHQTFPH-UHFFFAOYSA-N
MW523.51 g/mol
LogP7.50
Rot. Bonds8

About ethyl 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-(3-bromophenyl)pent-2-enoate

ethyl 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-(3-bromophenyl)pent-2-enoate (PubChem CID 54173443) has the molecular formula C30H35BrO3 and a molecular weight of 523.51 g/mol. Its IUPAC name is ethyl 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-(3-bromophenyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-(3-bromophenyl)pent-2-enoate
PubChem CID54173443
Molecular FormulaC30H35BrO3
Molecular Weight523.51 g/mol
Exact Mass522.18
IUPAC Nameethyl 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-(3-bromophenyl)pent-2-enoate
SMILESCCOC(=O)C(=CCCc1ccc(C23CC4CC(CC(C4)C2)C3)c(OC)c1)c1cccc(Br)c1
InChIInChI=1S/C30H35BrO3/c1-3-34-29(32)26(24-7-5-8-25(31)16-24)9-4-6-20-10-11-27(28(15-20)33-2)30-17-21-12-22(18-30)14-23(13-21)19-30/h5,7-11,15-16,21-23H,3-4,6,12-14,17-19H2,1-2H3
InChIKeyOWPNUHMXHQTFPH-UHFFFAOYSA-N
XLogP7.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.51
LogP ≤ 57.50
H-Bond Donors ≤ 50
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 ethyl 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-(3-bromophenyl)pent-2-enoate?
The IUPAC name of ethyl 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-(3-bromophenyl)pent-2-enoate (CID 54173443) is ethyl 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-(3-bromophenyl)pent-2-enoate.
What is the SMILES notation for ethyl 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-(3-bromophenyl)pent-2-enoate?
The canonical SMILES for ethyl 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-(3-bromophenyl)pent-2-enoate is CCOC(=O)C(=CCCc1ccc(C23CC4CC(CC(C4)C2)C3)c(OC)c1)c1cccc(Br)c1.
What is the InChIKey of ethyl 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-(3-bromophenyl)pent-2-enoate?
The InChIKey is OWPNUHMXHQTFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrO3/c1-3-34-29(32)26(24-7-5-8-25(31)16-24)9-4-6-20-10-11-27(28(15-20)33-2)30-17-21-12-22(18-30)14-23(13-21)19-30/h5,7-11,15-16,21-23H,3-4,6,12-14,17-19H2,1-2H3.
What are the key properties of ethyl 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-(3-bromophenyl)pent-2-enoate?
ethyl 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-(3-bromophenyl)pent-2-enoate has a molecular weight of 523.51 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-(3-bromophenyl)pent-2-enoate is sourced from PubChem (CID 54173443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).