bis[5-(5-chloro-2-methoxy-4-methyl-3-pyridinyl)-2,3,4-trimethoxy-6-methylphenyl]methanone

C35H38Cl2N2O9 — CID 156693252

IUPACbis[5-(5-chloro-2-methoxy-4-methyl-3-pyridinyl)-2,3,4-trimethoxy-6-methylphenyl]methanone
SMILESCOc1ncc(Cl)c(C)c1-c1c(C)c(C(=O)c2c(C)c(-c3c(OC)ncc(Cl)c3C)c(OC)c(OC)c2OC)c(OC)c(OC)c1OC
InChIInChI=1S/C35H38Cl2N2O9/c1-15-19(36)13-38-34(47-11)23(15)21-17(3)25(30(43-7)32(45-9)28(21)41-5)27(40)26-18(4)22(29(42-6)33(46-10)31(26)44-8)24-16(2)20(37)14-39-35(24)48-12/h13-14H,1-12H3
InChIKeyMXRGHULKFPLKHC-UHFFFAOYSA-N
MW701.60 g/mol
LogP7.65
Rot. Bonds12

About bis[5-(5-chloro-2-methoxy-4-methyl-3-pyridinyl)-2,3,4-trimethoxy-6-methylphenyl]methanone

bis[5-(5-chloro-2-methoxy-4-methyl-3-pyridinyl)-2,3,4-trimethoxy-6-methylphenyl]methanone (PubChem CID 156693252) has the molecular formula C35H38Cl2N2O9 and a molecular weight of 701.60 g/mol. Its IUPAC name is bis[5-(5-chloro-2-methoxy-4-methyl-3-pyridinyl)-2,3,4-trimethoxy-6-methylphenyl]methanone.

Molecular Properties

Compound Namebis[5-(5-chloro-2-methoxy-4-methyl-3-pyridinyl)-2,3,4-trimethoxy-6-methylphenyl]methanone
PubChem CID156693252
Molecular FormulaC35H38Cl2N2O9
Molecular Weight701.60 g/mol
Exact Mass700.20
IUPAC Namebis[5-(5-chloro-2-methoxy-4-methyl-3-pyridinyl)-2,3,4-trimethoxy-6-methylphenyl]methanone
SMILESCOc1ncc(Cl)c(C)c1-c1c(C)c(C(=O)c2c(C)c(-c3c(OC)ncc(Cl)c3C)c(OC)c(OC)c2OC)c(OC)c(OC)c1OC
InChIInChI=1S/C35H38Cl2N2O9/c1-15-19(36)13-38-34(47-11)23(15)21-17(3)25(30(43-7)32(45-9)28(21)41-5)27(40)26-18(4)22(29(42-6)33(46-10)31(26)44-8)24-16(2)20(37)14-39-35(24)48-12/h13-14H,1-12H3
InChIKeyMXRGHULKFPLKHC-UHFFFAOYSA-N
XLogP7.65
TPSA116.69 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.60
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of bis[5-(5-chloro-2-methoxy-4-methyl-3-pyridinyl)-2,3,4-trimethoxy-6-methylphenyl]methanone?
The IUPAC name of bis[5-(5-chloro-2-methoxy-4-methyl-3-pyridinyl)-2,3,4-trimethoxy-6-methylphenyl]methanone (CID 156693252) is bis[5-(5-chloro-2-methoxy-4-methyl-3-pyridinyl)-2,3,4-trimethoxy-6-methylphenyl]methanone.
What is the SMILES notation for bis[5-(5-chloro-2-methoxy-4-methyl-3-pyridinyl)-2,3,4-trimethoxy-6-methylphenyl]methanone?
The canonical SMILES for bis[5-(5-chloro-2-methoxy-4-methyl-3-pyridinyl)-2,3,4-trimethoxy-6-methylphenyl]methanone is COc1ncc(Cl)c(C)c1-c1c(C)c(C(=O)c2c(C)c(-c3c(OC)ncc(Cl)c3C)c(OC)c(OC)c2OC)c(OC)c(OC)c1OC.
What is the InChIKey of bis[5-(5-chloro-2-methoxy-4-methyl-3-pyridinyl)-2,3,4-trimethoxy-6-methylphenyl]methanone?
The InChIKey is MXRGHULKFPLKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38Cl2N2O9/c1-15-19(36)13-38-34(47-11)23(15)21-17(3)25(30(43-7)32(45-9)28(21)41-5)27(40)26-18(4)22(29(42-6)33(46-10)31(26)44-8)24-16(2)20(37)14-39-35(24)48-12/h13-14H,1-12H3.
What are the key properties of bis[5-(5-chloro-2-methoxy-4-methyl-3-pyridinyl)-2,3,4-trimethoxy-6-methylphenyl]methanone?
bis[5-(5-chloro-2-methoxy-4-methyl-3-pyridinyl)-2,3,4-trimethoxy-6-methylphenyl]methanone has a molecular weight of 701.60 g/mol, XLogP of 7.65, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-(5-chloro-2-methoxy-4-methyl-3-pyridinyl)-2,3,4-trimethoxy-6-methylphenyl]methanone is sourced from PubChem (CID 156693252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).