2-[4-acetyl-2-benzoyl-3-[(2,6-diphenylpyran-4-ylidene)methyl]cyclopenta-2,4-dien-1-yl]-1-phenylethanone

C40H30O4 — CID 101174286

IUPAC2-[4-acetyl-2-benzoyl-3-[(2,6-diphenylpyran-4-ylidene)methyl]cyclopenta-2,4-dien-1-yl]-1-phenylethanone
SMILESCC(=O)C1=CC(CC(=O)c2ccccc2)C(C(=O)c2ccccc2)=C1C=C1C=C(c2ccccc2)OC(c2ccccc2)=C1
InChIInChI=1S/C40H30O4/c1-27(41)34-25-33(26-36(42)29-14-6-2-7-15-29)39(40(43)32-20-12-5-13-21-32)35(34)22-28-23-37(30-16-8-3-9-17-30)44-38(24-28)31-18-10-4-11-19-31/h2-25,33H,26H2,1H3
InChIKeyXNEAIQNFSNXHOW-UHFFFAOYSA-N
MW574.68 g/mol
LogP8.62
Rot. Bonds9

About 2-[4-acetyl-2-benzoyl-3-[(2,6-diphenylpyran-4-ylidene)methyl]cyclopenta-2,4-dien-1-yl]-1-phenylethanone

2-[4-acetyl-2-benzoyl-3-[(2,6-diphenylpyran-4-ylidene)methyl]cyclopenta-2,4-dien-1-yl]-1-phenylethanone (PubChem CID 101174286) has the molecular formula C40H30O4 and a molecular weight of 574.68 g/mol. Its IUPAC name is 2-[4-acetyl-2-benzoyl-3-[(2,6-diphenylpyran-4-ylidene)methyl]cyclopenta-2,4-dien-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-acetyl-2-benzoyl-3-[(2,6-diphenylpyran-4-ylidene)methyl]cyclopenta-2,4-dien-1-yl]-1-phenylethanone
PubChem CID101174286
Molecular FormulaC40H30O4
Molecular Weight574.68 g/mol
Exact Mass574.21
IUPAC Name2-[4-acetyl-2-benzoyl-3-[(2,6-diphenylpyran-4-ylidene)methyl]cyclopenta-2,4-dien-1-yl]-1-phenylethanone
SMILESCC(=O)C1=CC(CC(=O)c2ccccc2)C(C(=O)c2ccccc2)=C1C=C1C=C(c2ccccc2)OC(c2ccccc2)=C1
InChIInChI=1S/C40H30O4/c1-27(41)34-25-33(26-36(42)29-14-6-2-7-15-29)39(40(43)32-20-12-5-13-21-32)35(34)22-28-23-37(30-16-8-3-9-17-30)44-38(24-28)31-18-10-4-11-19-31/h2-25,33H,26H2,1H3
InChIKeyXNEAIQNFSNXHOW-UHFFFAOYSA-N
XLogP8.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2,6-diphenylpyran-4-ylidene)methyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 91744793
diphenylmethanone;propanal
CID 159329764
diphenylmethanone;gold
CID 174931146
1,1'-biphenyl;ethane;bis(1-phenylethanone)
CID 90714339
(5-benzoylfuran-2-yl)-phenylmethanone
CID 22336637
2-(4-benzoyl-3,6-dihydro-2H-pyran-3-yl)-1-phenylethanone
CID 11208975
4-[4-(2,6-diphenylpyran-4-ylidene)but-2-en-2-yl]-2,6-diphenylpyrylium perchlorate
CID 74042276
1,2-diphenylethanone;diphenylmethanone
CID 141067729
benzene;2-hydroxy-1-phenylethanone
CID 174663024
acetic acid;diphenylmethanone;hydrate
CID 161284686
1-phenyl-2-(9H-xanthen-9-yl)ethanone
CID 12510354
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438

Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyl-2-benzoyl-3-[(2,6-diphenylpyran-4-ylidene)methyl]cyclopenta-2,4-dien-1-yl]-1-phenylethanone?
The IUPAC name of 2-[4-acetyl-2-benzoyl-3-[(2,6-diphenylpyran-4-ylidene)methyl]cyclopenta-2,4-dien-1-yl]-1-phenylethanone (CID 101174286) is 2-[4-acetyl-2-benzoyl-3-[(2,6-diphenylpyran-4-ylidene)methyl]cyclopenta-2,4-dien-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[4-acetyl-2-benzoyl-3-[(2,6-diphenylpyran-4-ylidene)methyl]cyclopenta-2,4-dien-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[4-acetyl-2-benzoyl-3-[(2,6-diphenylpyran-4-ylidene)methyl]cyclopenta-2,4-dien-1-yl]-1-phenylethanone is CC(=O)C1=CC(CC(=O)c2ccccc2)C(C(=O)c2ccccc2)=C1C=C1C=C(c2ccccc2)OC(c2ccccc2)=C1.
What is the InChIKey of 2-[4-acetyl-2-benzoyl-3-[(2,6-diphenylpyran-4-ylidene)methyl]cyclopenta-2,4-dien-1-yl]-1-phenylethanone?
The InChIKey is XNEAIQNFSNXHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30O4/c1-27(41)34-25-33(26-36(42)29-14-6-2-7-15-29)39(40(43)32-20-12-5-13-21-32)35(34)22-28-23-37(30-16-8-3-9-17-30)44-38(24-28)31-18-10-4-11-19-31/h2-25,33H,26H2,1H3.
What are the key properties of 2-[4-acetyl-2-benzoyl-3-[(2,6-diphenylpyran-4-ylidene)methyl]cyclopenta-2,4-dien-1-yl]-1-phenylethanone?
2-[4-acetyl-2-benzoyl-3-[(2,6-diphenylpyran-4-ylidene)methyl]cyclopenta-2,4-dien-1-yl]-1-phenylethanone has a molecular weight of 574.68 g/mol, XLogP of 8.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetyl-2-benzoyl-3-[(2,6-diphenylpyran-4-ylidene)methyl]cyclopenta-2,4-dien-1-yl]-1-phenylethanone is sourced from PubChem (CID 101174286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).