2-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]-4H-pyran-4-yl]methylidene]-4-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]pyrylium-4-yl]methylidene]cyclobutane-1,3-dione

C52H47Cl4O6+ — CID 91211315

IUPAC2-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]-4H-pyran-4-yl]methylidene]-4-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]pyrylium-4-yl]methylidene]cyclobutane-1,3-dione
SMILESCC(C)CCOCc1ccccc1C1=CC(C=c2c(=O)c(=Cc3cc(-c4ccc(Cl)c(Cl)c4)[o+]c(-c4ccccc4COCCC(C)C)c3)c2=O)C=C(c2ccc(Cl)c(Cl)c2)O1
InChIInChI=1S/C52H47Cl4O6/c1-31(2)17-19-59-29-37-9-5-7-11-39(37)49-25-33(23-47(61-49)35-13-15-43(53)45(55)27-35)21-41-51(57)42(52(41)58)22-34-24-48(36-14-16-44(54)46(56)28-36)62-50(26-34)40-12-8-6-10-38(40)30-60-20-18-32(3)4/h5-16,21-28,31-33H,17-20,29-30H2,1-4H3/q+1/b41-21-,42-22+
InChIKeyNOPOQJCYONDHNC-QXWKZVBASA-N
MW909.75 g/mol
LogP12.57
Rot. Bonds16

About 2-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]-4H-pyran-4-yl]methylidene]-4-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]pyrylium-4-yl]methylidene]cyclobutane-1,3-dione

2-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]-4H-pyran-4-yl]methylidene]-4-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]pyrylium-4-yl]methylidene]cyclobutane-1,3-dione (PubChem CID 91211315) has the molecular formula C52H47Cl4O6+ and a molecular weight of 909.75 g/mol. Its IUPAC name is 2-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]-4H-pyran-4-yl]methylidene]-4-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]pyrylium-4-yl]methylidene]cyclobutane-1,3-dione.

Molecular Properties

Compound Name2-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]-4H-pyran-4-yl]methylidene]-4-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]pyrylium-4-yl]methylidene]cyclobutane-1,3-dione
PubChem CID91211315
Molecular FormulaC52H47Cl4O6+
Molecular Weight909.75 g/mol
Exact Mass907.21
IUPAC Name2-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]-4H-pyran-4-yl]methylidene]-4-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]pyrylium-4-yl]methylidene]cyclobutane-1,3-dione
SMILESCC(C)CCOCc1ccccc1C1=CC(C=c2c(=O)c(=Cc3cc(-c4ccc(Cl)c(Cl)c4)[o+]c(-c4ccccc4COCCC(C)C)c3)c2=O)C=C(c2ccc(Cl)c(Cl)c2)O1
InChIInChI=1S/C52H47Cl4O6/c1-31(2)17-19-59-29-37-9-5-7-11-39(37)49-25-33(23-47(61-49)35-13-15-43(53)45(55)27-35)21-41-51(57)42(52(41)58)22-34-24-48(36-14-16-44(54)46(56)28-36)62-50(26-34)40-12-8-6-10-38(40)30-60-20-18-32(3)4/h5-16,21-28,31-33H,17-20,29-30H2,1-4H3/q+1/b41-21-,42-22+
InChIKeyNOPOQJCYONDHNC-QXWKZVBASA-N
XLogP12.57
TPSA73.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.75
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]-4H-pyran-4-yl]methylidene]-4-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]pyrylium-4-yl]methylidene]cyclobutane-1,3-dione with MolForge

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Related Compounds

2-[[2-tert-butyl-6-(3,4-dibromophenyl)-4H-pyran-4-yl]methylidene]-4-[[2-(2-chlorophenyl)-6-(3,4-dibromophenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione
CID 91424541
2-[[2-tert-butyl-6-(3,4,5-trichlorophenyl)-4H-pyran-4-yl]methylidene]-4-[[2-tert-butyl-6-(3,4,5-trichlorophenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione
CID 90700699
4-[[2-(4-chloro-3-ethylphenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyrylium-4-yl]methylidene]-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyran-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
CID 163426966
(4E)-2-(3,4-dichlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 2398866
(4Z)-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(2-methylpropoxy)propan-2-yl]pyran-4-ylidene]methyl]-4-[[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(2-methylpropoxy)propan-2-yl]pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
CID 177404398
1,2-dichloro-4-(2-ethylphenyl)benzene
CID 67818201
(4Z)-4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672771
1-fluoro-2-(3-methylbutoxymethyl)benzene
CID 91704397
1-methoxy-2-(3-methylbutoxymethyl)benzene
CID 91710990
(4Z)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672774
3-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 59556589
(4Z)-4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668394

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]-4H-pyran-4-yl]methylidene]-4-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]pyrylium-4-yl]methylidene]cyclobutane-1,3-dione?
The IUPAC name of 2-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]-4H-pyran-4-yl]methylidene]-4-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]pyrylium-4-yl]methylidene]cyclobutane-1,3-dione (CID 91211315) is 2-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]-4H-pyran-4-yl]methylidene]-4-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]pyrylium-4-yl]methylidene]cyclobutane-1,3-dione.
What is the SMILES notation for 2-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]-4H-pyran-4-yl]methylidene]-4-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]pyrylium-4-yl]methylidene]cyclobutane-1,3-dione?
The canonical SMILES for 2-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]-4H-pyran-4-yl]methylidene]-4-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]pyrylium-4-yl]methylidene]cyclobutane-1,3-dione is CC(C)CCOCc1ccccc1C1=CC(C=c2c(=O)c(=Cc3cc(-c4ccc(Cl)c(Cl)c4)[o+]c(-c4ccccc4COCCC(C)C)c3)c2=O)C=C(c2ccc(Cl)c(Cl)c2)O1.
What is the InChIKey of 2-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]-4H-pyran-4-yl]methylidene]-4-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]pyrylium-4-yl]methylidene]cyclobutane-1,3-dione?
The InChIKey is NOPOQJCYONDHNC-QXWKZVBASA-N. The full InChI is InChI=1S/C52H47Cl4O6/c1-31(2)17-19-59-29-37-9-5-7-11-39(37)49-25-33(23-47(61-49)35-13-15-43(53)45(55)27-35)21-41-51(57)42(52(41)58)22-34-24-48(36-14-16-44(54)46(56)28-36)62-50(26-34)40-12-8-6-10-38(40)30-60-20-18-32(3)4/h5-16,21-28,31-33H,17-20,29-30H2,1-4H3/q+1/b41-21-,42-22+.
What are the key properties of 2-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]-4H-pyran-4-yl]methylidene]-4-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]pyrylium-4-yl]methylidene]cyclobutane-1,3-dione?
2-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]-4H-pyran-4-yl]methylidene]-4-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]pyrylium-4-yl]methylidene]cyclobutane-1,3-dione has a molecular weight of 909.75 g/mol, XLogP of 12.57, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]-4H-pyran-4-yl]methylidene]-4-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]pyrylium-4-yl]methylidene]cyclobutane-1,3-dione is sourced from PubChem (CID 91211315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).