(E)-3-[4-[5-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]pentoxy]phenyl]-1-phenylprop-2-en-1-one

C35H32O4 — CID 71719762

IUPAC(E)-3-[4-[5-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]pentoxy]phenyl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCCCCCOc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C35H32O4/c36-34(30-10-4-1-5-11-30)24-18-28-14-20-32(21-15-28)38-26-8-3-9-27-39-33-22-16-29(17-23-33)19-25-35(37)31-12-6-2-7-13-31/h1-2,4-7,10-25H,3,8-9,26-27H2/b24-18+,25-19+
InChIKeyJRPYWUPTCNKIJK-SIHVKLMXSA-N
MW516.64 g/mol
LogP8.11
Rot. Bonds14

About (E)-3-[4-[5-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]pentoxy]phenyl]-1-phenylprop-2-en-1-one

(E)-3-[4-[5-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]pentoxy]phenyl]-1-phenylprop-2-en-1-one (PubChem CID 71719762) has the molecular formula C35H32O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is (E)-3-[4-[5-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]pentoxy]phenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[5-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]pentoxy]phenyl]-1-phenylprop-2-en-1-one
PubChem CID71719762
Molecular FormulaC35H32O4
Molecular Weight516.64 g/mol
Exact Mass516.23
IUPAC Name(E)-3-[4-[5-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]pentoxy]phenyl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCCCCCOc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C35H32O4/c36-34(30-10-4-1-5-11-30)24-18-28-14-20-32(21-15-28)38-26-8-3-9-27-39-33-22-16-29(17-23-33)19-25-35(37)31-12-6-2-7-13-31/h1-2,4-7,10-25H,3,8-9,26-27H2/b24-18+,25-19+
InChIKeyJRPYWUPTCNKIJK-SIHVKLMXSA-N
XLogP8.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[5-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]pentoxy]phenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[4-[5-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]pentoxy]phenyl]-1-phenylprop-2-en-1-one (CID 71719762) is (E)-3-[4-[5-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]pentoxy]phenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[5-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]pentoxy]phenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[5-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]pentoxy]phenyl]-1-phenylprop-2-en-1-one is O=C(/C=C/c1ccc(OCCCCCOc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[5-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]pentoxy]phenyl]-1-phenylprop-2-en-1-one?
The InChIKey is JRPYWUPTCNKIJK-SIHVKLMXSA-N. The full InChI is InChI=1S/C35H32O4/c36-34(30-10-4-1-5-11-30)24-18-28-14-20-32(21-15-28)38-26-8-3-9-27-39-33-22-16-29(17-23-33)19-25-35(37)31-12-6-2-7-13-31/h1-2,4-7,10-25H,3,8-9,26-27H2/b24-18+,25-19+.
What are the key properties of (E)-3-[4-[5-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]pentoxy]phenyl]-1-phenylprop-2-en-1-one?
(E)-3-[4-[5-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]pentoxy]phenyl]-1-phenylprop-2-en-1-one has a molecular weight of 516.64 g/mol, XLogP of 8.11, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[5-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]pentoxy]phenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 71719762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).