[4-[4-[3-(oxan-2-yloxy)propyl]phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C30H32O5 — CID 145390116

IUPAC[4-[4-[3-(oxan-2-yloxy)propyl]phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(-c3ccc(CCCOC4CCCCO4)cc3)cc2)cc1
InChIInChI=1S/C30H32O5/c1-32-27-16-9-24(10-17-27)11-20-29(31)35-28-18-14-26(15-19-28)25-12-7-23(8-13-25)5-4-22-34-30-6-2-3-21-33-30/h7-20,30H,2-6,21-22H2,1H3/b20-11+
InChIKeyOOMNRAINCDHRGJ-RGVLZGJSSA-N
MW472.58 g/mol
LogP6.46
Rot. Bonds10

About [4-[4-[3-(oxan-2-yloxy)propyl]phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[4-[4-[3-(oxan-2-yloxy)propyl]phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 145390116) has the molecular formula C30H32O5 and a molecular weight of 472.58 g/mol. Its IUPAC name is [4-[4-[3-(oxan-2-yloxy)propyl]phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[3-(oxan-2-yloxy)propyl]phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID145390116
Molecular FormulaC30H32O5
Molecular Weight472.58 g/mol
Exact Mass472.22
IUPAC Name[4-[4-[3-(oxan-2-yloxy)propyl]phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(-c3ccc(CCCOC4CCCCO4)cc3)cc2)cc1
InChIInChI=1S/C30H32O5/c1-32-27-16-9-24(10-17-27)11-20-29(31)35-28-18-14-26(15-19-28)25-12-7-23(8-13-25)5-4-22-34-30-6-2-3-21-33-30/h7-20,30H,2-6,21-22H2,1H3/b20-11+
InChIKeyOOMNRAINCDHRGJ-RGVLZGJSSA-N
XLogP6.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(oxan-2-yloxy)propyl]phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[4-[3-(oxan-2-yloxy)propyl]phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 145390116) is [4-[4-[3-(oxan-2-yloxy)propyl]phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[4-[3-(oxan-2-yloxy)propyl]phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[4-[3-(oxan-2-yloxy)propyl]phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2ccc(-c3ccc(CCCOC4CCCCO4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[3-(oxan-2-yloxy)propyl]phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is OOMNRAINCDHRGJ-RGVLZGJSSA-N. The full InChI is InChI=1S/C30H32O5/c1-32-27-16-9-24(10-17-27)11-20-29(31)35-28-18-14-26(15-19-28)25-12-7-23(8-13-25)5-4-22-34-30-6-2-3-21-33-30/h7-20,30H,2-6,21-22H2,1H3/b20-11+.
What are the key properties of [4-[4-[3-(oxan-2-yloxy)propyl]phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[4-[4-[3-(oxan-2-yloxy)propyl]phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 472.58 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(oxan-2-yloxy)propyl]phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 145390116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).