2-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)-4H-pyran-4-yl]methylidene]-4-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione

C38H37Cl2O6+ — CID 91468074

IUPAC2-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)-4H-pyran-4-yl]methylidene]-4-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione
SMILESCOc1cc(C2=CC(C=c3c(=O)c(=Cc4cc(-c5ccc(Cl)c(OC)c5)[o+]c(C(C)(C)C)c4)c3=O)C=C(C(C)(C)C)O2)ccc1Cl
InChIInChI=1S/C38H37Cl2O6/c1-37(2,3)33-17-21(15-29(45-33)23-9-11-27(39)31(19-23)43-7)13-25-35(41)26(36(25)42)14-22-16-30(46-34(18-22)38(4,5)6)24-10-12-28(40)32(20-24)44-8/h9-21H,1-8H3/q+1/b25-13-,26-14+
InChIKeyNFOYUKHNVNPWEK-KGRJIBJCSA-N
MW660.61 g/mol
LogP7.67
Rot. Bonds6

About 2-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)-4H-pyran-4-yl]methylidene]-4-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione

2-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)-4H-pyran-4-yl]methylidene]-4-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione (PubChem CID 91468074) has the molecular formula C38H37Cl2O6+ and a molecular weight of 660.61 g/mol. Its IUPAC name is 2-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)-4H-pyran-4-yl]methylidene]-4-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione.

Molecular Properties

Compound Name2-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)-4H-pyran-4-yl]methylidene]-4-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione
PubChem CID91468074
Molecular FormulaC38H37Cl2O6+
Molecular Weight660.61 g/mol
Exact Mass659.20
IUPAC Name2-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)-4H-pyran-4-yl]methylidene]-4-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione
SMILESCOc1cc(C2=CC(C=c3c(=O)c(=Cc4cc(-c5ccc(Cl)c(OC)c5)[o+]c(C(C)(C)C)c4)c3=O)C=C(C(C)(C)C)O2)ccc1Cl
InChIInChI=1S/C38H37Cl2O6/c1-37(2,3)33-17-21(15-29(45-33)23-9-11-27(39)31(19-23)43-7)13-25-35(41)26(36(25)42)14-22-16-30(46-34(18-22)38(4,5)6)24-10-12-28(40)32(20-24)44-8/h9-21H,1-8H3/q+1/b25-13-,26-14+
InChIKeyNFOYUKHNVNPWEK-KGRJIBJCSA-N
XLogP7.67
TPSA73.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.61
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)-4H-pyran-4-yl]methylidene]-4-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-dibromophenyl)pyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(3,4-dibromophenyl)pyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one
CID 58741832
1-chloro-4-(4-chloro-3-methoxyphenyl)-2-methoxybenzene
CID 800758
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
(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
1,3-dichloro-5-(4-chloro-3-methoxyphenyl)benzene
CID 118811160
2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one
CID 136769429
4-(4-chloro-3-methoxyphenyl)-3-methylbenzaldehyde
CID 81447221
(4E)-2-[(1E)-1-(2-tert-butyl-6-phenylpyran-4-ylidene)ethyl]-4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-3-methoxycyclobut-2-en-1-one
CID 152776472
2-[[2-tert-butyl-6-(2-methoxyphenyl)pyran-4-ylidene]methyl]-4-[1-[2-tert-butyl-6-(2-methoxyphenyl)pyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate
CID 59817225
(3Z)-5-(3,4-dimethylphenyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
CID 5441770
2,6-ditert-butyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrylium
CID 6261641

Frequently Asked Questions

What is the IUPAC name of 2-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)-4H-pyran-4-yl]methylidene]-4-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione?
The IUPAC name of 2-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)-4H-pyran-4-yl]methylidene]-4-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione (CID 91468074) is 2-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)-4H-pyran-4-yl]methylidene]-4-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione.
What is the SMILES notation for 2-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)-4H-pyran-4-yl]methylidene]-4-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione?
The canonical SMILES for 2-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)-4H-pyran-4-yl]methylidene]-4-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione is COc1cc(C2=CC(C=c3c(=O)c(=Cc4cc(-c5ccc(Cl)c(OC)c5)[o+]c(C(C)(C)C)c4)c3=O)C=C(C(C)(C)C)O2)ccc1Cl.
What is the InChIKey of 2-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)-4H-pyran-4-yl]methylidene]-4-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione?
The InChIKey is NFOYUKHNVNPWEK-KGRJIBJCSA-N. The full InChI is InChI=1S/C38H37Cl2O6/c1-37(2,3)33-17-21(15-29(45-33)23-9-11-27(39)31(19-23)43-7)13-25-35(41)26(36(25)42)14-22-16-30(46-34(18-22)38(4,5)6)24-10-12-28(40)32(20-24)44-8/h9-21H,1-8H3/q+1/b25-13-,26-14+.
What are the key properties of 2-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)-4H-pyran-4-yl]methylidene]-4-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione?
2-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)-4H-pyran-4-yl]methylidene]-4-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione has a molecular weight of 660.61 g/mol, XLogP of 7.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)-4H-pyran-4-yl]methylidene]-4-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione is sourced from PubChem (CID 91468074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).