1-[4-[4-[4-(7-hydroxyheptyl)phenyl]phenyl]phenyl]-3-methylbut-3-en-2-one

C30H34O2 — CID 58687431

IUPAC1-[4-[4-[4-(7-hydroxyheptyl)phenyl]phenyl]phenyl]-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)Cc1ccc(-c2ccc(-c3ccc(CCCCCCCO)cc3)cc2)cc1
InChIInChI=1S/C30H34O2/c1-23(2)30(32)22-25-11-15-27(16-12-25)29-19-17-28(18-20-29)26-13-9-24(10-14-26)8-6-4-3-5-7-21-31/h9-20,31H,1,3-8,21-22H2,2H3
InChIKeyLIRUGXWLAJSYEV-UHFFFAOYSA-N
MW426.60 g/mol
LogP7.19
Rot. Bonds12

About 1-[4-[4-[4-(7-hydroxyheptyl)phenyl]phenyl]phenyl]-3-methylbut-3-en-2-one

1-[4-[4-[4-(7-hydroxyheptyl)phenyl]phenyl]phenyl]-3-methylbut-3-en-2-one (PubChem CID 58687431) has the molecular formula C30H34O2 and a molecular weight of 426.60 g/mol. Its IUPAC name is 1-[4-[4-[4-(7-hydroxyheptyl)phenyl]phenyl]phenyl]-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-[4-[4-[4-(7-hydroxyheptyl)phenyl]phenyl]phenyl]-3-methylbut-3-en-2-one
PubChem CID58687431
Molecular FormulaC30H34O2
Molecular Weight426.60 g/mol
Exact Mass426.26
IUPAC Name1-[4-[4-[4-(7-hydroxyheptyl)phenyl]phenyl]phenyl]-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)Cc1ccc(-c2ccc(-c3ccc(CCCCCCCO)cc3)cc2)cc1
InChIInChI=1S/C30H34O2/c1-23(2)30(32)22-25-11-15-27(16-12-25)29-19-17-28(18-20-29)26-13-9-24(10-14-26)8-6-4-3-5-7-21-31/h9-20,31H,1,3-8,21-22H2,2H3
InChIKeyLIRUGXWLAJSYEV-UHFFFAOYSA-N
XLogP7.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[4-[4-[4-(7-hydroxyheptyl)phenyl]phenyl]phenyl]-3-methylbut-3-en-2-one?
The IUPAC name of 1-[4-[4-[4-(7-hydroxyheptyl)phenyl]phenyl]phenyl]-3-methylbut-3-en-2-one (CID 58687431) is 1-[4-[4-[4-(7-hydroxyheptyl)phenyl]phenyl]phenyl]-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-[4-[4-[4-(7-hydroxyheptyl)phenyl]phenyl]phenyl]-3-methylbut-3-en-2-one?
The canonical SMILES for 1-[4-[4-[4-(7-hydroxyheptyl)phenyl]phenyl]phenyl]-3-methylbut-3-en-2-one is C=C(C)C(=O)Cc1ccc(-c2ccc(-c3ccc(CCCCCCCO)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[4-(7-hydroxyheptyl)phenyl]phenyl]phenyl]-3-methylbut-3-en-2-one?
The InChIKey is LIRUGXWLAJSYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O2/c1-23(2)30(32)22-25-11-15-27(16-12-25)29-19-17-28(18-20-29)26-13-9-24(10-14-26)8-6-4-3-5-7-21-31/h9-20,31H,1,3-8,21-22H2,2H3.
What are the key properties of 1-[4-[4-[4-(7-hydroxyheptyl)phenyl]phenyl]phenyl]-3-methylbut-3-en-2-one?
1-[4-[4-[4-(7-hydroxyheptyl)phenyl]phenyl]phenyl]-3-methylbut-3-en-2-one has a molecular weight of 426.60 g/mol, XLogP of 7.19, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(7-hydroxyheptyl)phenyl]phenyl]phenyl]-3-methylbut-3-en-2-one is sourced from PubChem (CID 58687431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).