2-(3,5-dimethyl-2,6-diphenylpyran-4-ylidene)-1-phenylethanone

C27H22O2 — CID 14529383

IUPAC2-(3,5-dimethyl-2,6-diphenylpyran-4-ylidene)-1-phenylethanone
SMILESCC1=C(c2ccccc2)OC(c2ccccc2)=C(C)C1=CC(=O)c1ccccc1
InChIInChI=1S/C27H22O2/c1-19-24(18-25(28)21-12-6-3-7-13-21)20(2)27(23-16-10-5-11-17-23)29-26(19)22-14-8-4-9-15-22/h3-18H,1-2H3
InChIKeySXVVBLURKFUXRY-UHFFFAOYSA-N
MW378.47 g/mol
LogP6.69
Rot. Bonds4

About 2-(3,5-dimethyl-2,6-diphenylpyran-4-ylidene)-1-phenylethanone

2-(3,5-dimethyl-2,6-diphenylpyran-4-ylidene)-1-phenylethanone (PubChem CID 14529383) has the molecular formula C27H22O2 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-(3,5-dimethyl-2,6-diphenylpyran-4-ylidene)-1-phenylethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-2,6-diphenylpyran-4-ylidene)-1-phenylethanone
PubChem CID14529383
Molecular FormulaC27H22O2
Molecular Weight378.47 g/mol
Exact Mass378.16
IUPAC Name2-(3,5-dimethyl-2,6-diphenylpyran-4-ylidene)-1-phenylethanone
SMILESCC1=C(c2ccccc2)OC(c2ccccc2)=C(C)C1=CC(=O)c1ccccc1
InChIInChI=1S/C27H22O2/c1-19-24(18-25(28)21-12-6-3-7-13-21)20(2)27(23-16-10-5-11-17-23)29-26(19)22-14-8-4-9-15-22/h3-18H,1-2H3
InChIKeySXVVBLURKFUXRY-UHFFFAOYSA-N
XLogP6.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4,5-dimethyldithiol-3-ylidene)-1-phenylethanone
CID 619119
(2Z)-1-phenyl-2-(5-phenyl-1,3-oxathiol-2-ylidene)ethanone
CID 101441651
2-(10-methylacridin-9-ylidene)-1-phenylethanone
CID 3797236
3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737
(E)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 21160961
(Z)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 5376861
(1Z)-1-phenacylidenebenzo[e][1]benzofuran-2-one
CID 139224030
benzyl-[(2Z)-2-(3-methyl-2-phenylchromen-4-ylidene)-1-phenylethylidene]azanium
CID 177388138
(E)-3-bromo-1-phenylbut-2-en-1-one
CID 13299915
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
N-methylmethanamine;2-oxo-2-phenylacetaldehyde
CID 174528822
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);zinc
CID 5369713

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-2,6-diphenylpyran-4-ylidene)-1-phenylethanone?
The IUPAC name of 2-(3,5-dimethyl-2,6-diphenylpyran-4-ylidene)-1-phenylethanone (CID 14529383) is 2-(3,5-dimethyl-2,6-diphenylpyran-4-ylidene)-1-phenylethanone.
What is the SMILES notation for 2-(3,5-dimethyl-2,6-diphenylpyran-4-ylidene)-1-phenylethanone?
The canonical SMILES for 2-(3,5-dimethyl-2,6-diphenylpyran-4-ylidene)-1-phenylethanone is CC1=C(c2ccccc2)OC(c2ccccc2)=C(C)C1=CC(=O)c1ccccc1.
What is the InChIKey of 2-(3,5-dimethyl-2,6-diphenylpyran-4-ylidene)-1-phenylethanone?
The InChIKey is SXVVBLURKFUXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O2/c1-19-24(18-25(28)21-12-6-3-7-13-21)20(2)27(23-16-10-5-11-17-23)29-26(19)22-14-8-4-9-15-22/h3-18H,1-2H3.
What are the key properties of 2-(3,5-dimethyl-2,6-diphenylpyran-4-ylidene)-1-phenylethanone?
2-(3,5-dimethyl-2,6-diphenylpyran-4-ylidene)-1-phenylethanone has a molecular weight of 378.47 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-2,6-diphenylpyran-4-ylidene)-1-phenylethanone is sourced from PubChem (CID 14529383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).