(E)-7-anthracen-9-yl-7-hydroxy-1-phenylhept-2-en-1-one

C27H24O2 — CID 138977315

IUPAC(E)-7-anthracen-9-yl-7-hydroxy-1-phenylhept-2-en-1-one
SMILESO=C(/C=C/CCCC(O)c1c2ccccc2cc2ccccc12)c1ccccc1
InChIInChI=1S/C27H24O2/c28-25(20-11-3-1-4-12-20)17-5-2-6-18-26(29)27-23-15-9-7-13-21(23)19-22-14-8-10-16-24(22)27/h1,3-5,7-17,19,26,29H,2,6,18H2/b17-5+
InChIKeyRYETWOKIVXLLRJ-YAXRCOADSA-N
MW380.49 g/mol
LogP6.64
Rot. Bonds7

About (E)-7-anthracen-9-yl-7-hydroxy-1-phenylhept-2-en-1-one

(E)-7-anthracen-9-yl-7-hydroxy-1-phenylhept-2-en-1-one (PubChem CID 138977315) has the molecular formula C27H24O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (E)-7-anthracen-9-yl-7-hydroxy-1-phenylhept-2-en-1-one.

Molecular Properties

Compound Name(E)-7-anthracen-9-yl-7-hydroxy-1-phenylhept-2-en-1-one
PubChem CID138977315
Molecular FormulaC27H24O2
Molecular Weight380.49 g/mol
Exact Mass380.18
IUPAC Name(E)-7-anthracen-9-yl-7-hydroxy-1-phenylhept-2-en-1-one
SMILESO=C(/C=C/CCCC(O)c1c2ccccc2cc2ccccc12)c1ccccc1
InChIInChI=1S/C27H24O2/c28-25(20-11-3-1-4-12-20)17-5-2-6-18-26(29)27-23-15-9-7-13-21(23)19-22-14-8-10-16-24(22)27/h1,3-5,7-17,19,26,29H,2,6,18H2/b17-5+
InChIKeyRYETWOKIVXLLRJ-YAXRCOADSA-N
XLogP6.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 56.64
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7-anthracen-9-yl-7-hydroxy-1-phenylhept-2-en-1-one?
The IUPAC name of (E)-7-anthracen-9-yl-7-hydroxy-1-phenylhept-2-en-1-one (CID 138977315) is (E)-7-anthracen-9-yl-7-hydroxy-1-phenylhept-2-en-1-one.
What is the SMILES notation for (E)-7-anthracen-9-yl-7-hydroxy-1-phenylhept-2-en-1-one?
The canonical SMILES for (E)-7-anthracen-9-yl-7-hydroxy-1-phenylhept-2-en-1-one is O=C(/C=C/CCCC(O)c1c2ccccc2cc2ccccc12)c1ccccc1.
What is the InChIKey of (E)-7-anthracen-9-yl-7-hydroxy-1-phenylhept-2-en-1-one?
The InChIKey is RYETWOKIVXLLRJ-YAXRCOADSA-N. The full InChI is InChI=1S/C27H24O2/c28-25(20-11-3-1-4-12-20)17-5-2-6-18-26(29)27-23-15-9-7-13-21(23)19-22-14-8-10-16-24(22)27/h1,3-5,7-17,19,26,29H,2,6,18H2/b17-5+.
What are the key properties of (E)-7-anthracen-9-yl-7-hydroxy-1-phenylhept-2-en-1-one?
(E)-7-anthracen-9-yl-7-hydroxy-1-phenylhept-2-en-1-one has a molecular weight of 380.49 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-anthracen-9-yl-7-hydroxy-1-phenylhept-2-en-1-one is sourced from PubChem (CID 138977315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).