4-hydroxy-3-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]-6-[(E)-2-phenylethenyl]pyran-2-one

C32H28O4 — CID 54679856

IUPAC4-hydroxy-3-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]-6-[(E)-2-phenylethenyl]pyran-2-one
SMILESO=C(CCc1ccccc1)CC(/C=C/c1ccccc1)c1c(O)cc(/C=C/c2ccccc2)oc1=O
InChIInChI=1S/C32H28O4/c33-28(20-17-25-12-6-2-7-13-25)22-27(19-16-24-10-4-1-5-11-24)31-30(34)23-29(36-32(31)35)21-18-26-14-8-3-9-15-26/h1-16,18-19,21,23,27,34H,17,20,22H2/b19-16+,21-18+
InChIKeyGYEGNEMGVNMHRG-YYHSJSFYSA-N
MW476.57 g/mol
LogP6.90
Rot. Bonds10

About 4-hydroxy-3-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]-6-[(E)-2-phenylethenyl]pyran-2-one

4-hydroxy-3-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]-6-[(E)-2-phenylethenyl]pyran-2-one (PubChem CID 54679856) has the molecular formula C32H28O4 and a molecular weight of 476.57 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]-6-[(E)-2-phenylethenyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]-6-[(E)-2-phenylethenyl]pyran-2-one
PubChem CID54679856
Molecular FormulaC32H28O4
Molecular Weight476.57 g/mol
Exact Mass476.20
IUPAC Name4-hydroxy-3-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]-6-[(E)-2-phenylethenyl]pyran-2-one
SMILESO=C(CCc1ccccc1)CC(/C=C/c1ccccc1)c1c(O)cc(/C=C/c2ccccc2)oc1=O
InChIInChI=1S/C32H28O4/c33-28(20-17-25-12-6-2-7-13-25)22-27(19-16-24-10-4-1-5-11-24)31-30(34)23-29(36-32(31)35)21-18-26-14-8-3-9-15-26/h1-16,18-19,21,23,27,34H,17,20,22H2/b19-16+,21-18+
InChIKeyGYEGNEMGVNMHRG-YYHSJSFYSA-N
XLogP6.90
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]-6-[(E)-2-phenylethenyl]pyran-2-one?
The IUPAC name of 4-hydroxy-3-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]-6-[(E)-2-phenylethenyl]pyran-2-one (CID 54679856) is 4-hydroxy-3-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]-6-[(E)-2-phenylethenyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]-6-[(E)-2-phenylethenyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-3-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]-6-[(E)-2-phenylethenyl]pyran-2-one is O=C(CCc1ccccc1)CC(/C=C/c1ccccc1)c1c(O)cc(/C=C/c2ccccc2)oc1=O.
What is the InChIKey of 4-hydroxy-3-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]-6-[(E)-2-phenylethenyl]pyran-2-one?
The InChIKey is GYEGNEMGVNMHRG-YYHSJSFYSA-N. The full InChI is InChI=1S/C32H28O4/c33-28(20-17-25-12-6-2-7-13-25)22-27(19-16-24-10-4-1-5-11-24)31-30(34)23-29(36-32(31)35)21-18-26-14-8-3-9-15-26/h1-16,18-19,21,23,27,34H,17,20,22H2/b19-16+,21-18+.
What are the key properties of 4-hydroxy-3-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]-6-[(E)-2-phenylethenyl]pyran-2-one?
4-hydroxy-3-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]-6-[(E)-2-phenylethenyl]pyran-2-one has a molecular weight of 476.57 g/mol, XLogP of 6.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]-6-[(E)-2-phenylethenyl]pyran-2-one is sourced from PubChem (CID 54679856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).