(E)-1-[4-(3-phenyl-2H-chromen-4-yl)phenyl]pent-1-en-3-one

C26H22O2 — CID 142214852

IUPAC(E)-1-[4-(3-phenyl-2H-chromen-4-yl)phenyl]pent-1-en-3-one
SMILESCCC(=O)/C=C/c1ccc(C2=C(c3ccccc3)COc3ccccc32)cc1
InChIInChI=1S/C26H22O2/c1-2-22(27)17-14-19-12-15-21(16-13-19)26-23-10-6-7-11-25(23)28-18-24(26)20-8-4-3-5-9-20/h3-17H,2,18H2,1H3/b17-14+
InChIKeyLWFNZRCZACQBME-SAPNQHFASA-N
MW366.46 g/mol
LogP6.03
Rot. Bonds5

About (E)-1-[4-(3-phenyl-2H-chromen-4-yl)phenyl]pent-1-en-3-one

(E)-1-[4-(3-phenyl-2H-chromen-4-yl)phenyl]pent-1-en-3-one (PubChem CID 142214852) has the molecular formula C26H22O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is (E)-1-[4-(3-phenyl-2H-chromen-4-yl)phenyl]pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[4-(3-phenyl-2H-chromen-4-yl)phenyl]pent-1-en-3-one
PubChem CID142214852
Molecular FormulaC26H22O2
Molecular Weight366.46 g/mol
Exact Mass366.16
IUPAC Name(E)-1-[4-(3-phenyl-2H-chromen-4-yl)phenyl]pent-1-en-3-one
SMILESCCC(=O)/C=C/c1ccc(C2=C(c3ccccc3)COc3ccccc32)cc1
InChIInChI=1S/C26H22O2/c1-2-22(27)17-14-19-12-15-21(16-13-19)26-23-10-6-7-11-25(23)28-18-24(26)20-8-4-3-5-9-20/h3-17H,2,18H2,1H3/b17-14+
InChIKeyLWFNZRCZACQBME-SAPNQHFASA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-phenyl-2H-chromen-4-yl)phenyl]pent-1-en-3-one?
The IUPAC name of (E)-1-[4-(3-phenyl-2H-chromen-4-yl)phenyl]pent-1-en-3-one (CID 142214852) is (E)-1-[4-(3-phenyl-2H-chromen-4-yl)phenyl]pent-1-en-3-one.
What is the SMILES notation for (E)-1-[4-(3-phenyl-2H-chromen-4-yl)phenyl]pent-1-en-3-one?
The canonical SMILES for (E)-1-[4-(3-phenyl-2H-chromen-4-yl)phenyl]pent-1-en-3-one is CCC(=O)/C=C/c1ccc(C2=C(c3ccccc3)COc3ccccc32)cc1.
What is the InChIKey of (E)-1-[4-(3-phenyl-2H-chromen-4-yl)phenyl]pent-1-en-3-one?
The InChIKey is LWFNZRCZACQBME-SAPNQHFASA-N. The full InChI is InChI=1S/C26H22O2/c1-2-22(27)17-14-19-12-15-21(16-13-19)26-23-10-6-7-11-25(23)28-18-24(26)20-8-4-3-5-9-20/h3-17H,2,18H2,1H3/b17-14+.
What are the key properties of (E)-1-[4-(3-phenyl-2H-chromen-4-yl)phenyl]pent-1-en-3-one?
(E)-1-[4-(3-phenyl-2H-chromen-4-yl)phenyl]pent-1-en-3-one has a molecular weight of 366.46 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3-phenyl-2H-chromen-4-yl)phenyl]pent-1-en-3-one is sourced from PubChem (CID 142214852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).