bis(4-methylphenyl)methanone;(4-dodecoxyphenyl)-(4-methylphenyl)methanone;(4-hexoxyphenyl)-(4-methylphenyl)methanone

C61H74O5 — CID 54015743

IUPACbis(4-methylphenyl)methanone;(4-dodecoxyphenyl)-(4-methylphenyl)methanone;(4-hexoxyphenyl)-(4-methylphenyl)methanone
SMILESCCCCCCCCCCCCOc1ccc(C(=O)c2ccc(C)cc2)cc1.CCCCCCOc1ccc(C(=O)c2ccc(C)cc2)cc1.Cc1ccc(C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H36O2.C20H24O2.C15H14O/c1-3-4-5-6-7-8-9-10-11-12-21-28-25-19-17-24(18-20-25)26(27)23-15-13-22(2)14-16-23;1-3-4-5-6-15-22-19-13-11-18(12-14-19)20(21)17-9-7-16(2)8-10-17;1-11-3-7-13(8-4-11)15(16)14-9-5-12(2)6-10-14/h13-20H,3-12,21H2,1-2H3;7-14H,3-6,15H2,1-2H3;3-10H,1-2H3
InChIKeyKVMRLYJZFSHMAE-UHFFFAOYSA-N
MW887.26 g/mol
LogP16.25
Rot. Bonds24

About bis(4-methylphenyl)methanone;(4-dodecoxyphenyl)-(4-methylphenyl)methanone;(4-hexoxyphenyl)-(4-methylphenyl)methanone

bis(4-methylphenyl)methanone;(4-dodecoxyphenyl)-(4-methylphenyl)methanone;(4-hexoxyphenyl)-(4-methylphenyl)methanone (PubChem CID 54015743) has the molecular formula C61H74O5 and a molecular weight of 887.26 g/mol. Its IUPAC name is bis(4-methylphenyl)methanone;(4-dodecoxyphenyl)-(4-methylphenyl)methanone;(4-hexoxyphenyl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Namebis(4-methylphenyl)methanone;(4-dodecoxyphenyl)-(4-methylphenyl)methanone;(4-hexoxyphenyl)-(4-methylphenyl)methanone
PubChem CID54015743
Molecular FormulaC61H74O5
Molecular Weight887.26 g/mol
Exact Mass886.55
IUPAC Namebis(4-methylphenyl)methanone;(4-dodecoxyphenyl)-(4-methylphenyl)methanone;(4-hexoxyphenyl)-(4-methylphenyl)methanone
SMILESCCCCCCCCCCCCOc1ccc(C(=O)c2ccc(C)cc2)cc1.CCCCCCOc1ccc(C(=O)c2ccc(C)cc2)cc1.Cc1ccc(C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H36O2.C20H24O2.C15H14O/c1-3-4-5-6-7-8-9-10-11-12-21-28-25-19-17-24(18-20-25)26(27)23-15-13-22(2)14-16-23;1-3-4-5-6-15-22-19-13-11-18(12-14-19)20(21)17-9-7-16(2)8-10-17;1-11-3-7-13(8-4-11)15(16)14-9-5-12(2)6-10-14/h13-20H,3-12,21H2,1-2H3;7-14H,3-6,15H2,1-2H3;3-10H,1-2H3
InChIKeyKVMRLYJZFSHMAE-UHFFFAOYSA-N
XLogP16.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.26
LogP ≤ 516.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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C.I. Vat Green 1
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CID 87596
4-Acetylphenyl ether
CID 17471
1-[4-(Benzyloxy)phenyl]ethan-1-one
CID 245226
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CID 2737276
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CID 5113707
4'-Methoxy-4-methylchalcone
CID 5709372
(2E)-3-(4-Ethoxyphenyl)-1-phenylprop-2-en-1-one
CID 5717021
(4-Methoxyphenyl)(4-methylphenyl)methanone
CID 32113

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)methanone;(4-dodecoxyphenyl)-(4-methylphenyl)methanone;(4-hexoxyphenyl)-(4-methylphenyl)methanone?
The IUPAC name of bis(4-methylphenyl)methanone;(4-dodecoxyphenyl)-(4-methylphenyl)methanone;(4-hexoxyphenyl)-(4-methylphenyl)methanone (CID 54015743) is bis(4-methylphenyl)methanone;(4-dodecoxyphenyl)-(4-methylphenyl)methanone;(4-hexoxyphenyl)-(4-methylphenyl)methanone.
What is the SMILES notation for bis(4-methylphenyl)methanone;(4-dodecoxyphenyl)-(4-methylphenyl)methanone;(4-hexoxyphenyl)-(4-methylphenyl)methanone?
The canonical SMILES for bis(4-methylphenyl)methanone;(4-dodecoxyphenyl)-(4-methylphenyl)methanone;(4-hexoxyphenyl)-(4-methylphenyl)methanone is CCCCCCCCCCCCOc1ccc(C(=O)c2ccc(C)cc2)cc1.CCCCCCOc1ccc(C(=O)c2ccc(C)cc2)cc1.Cc1ccc(C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of bis(4-methylphenyl)methanone;(4-dodecoxyphenyl)-(4-methylphenyl)methanone;(4-hexoxyphenyl)-(4-methylphenyl)methanone?
The InChIKey is KVMRLYJZFSHMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O2.C20H24O2.C15H14O/c1-3-4-5-6-7-8-9-10-11-12-21-28-25-19-17-24(18-20-25)26(27)23-15-13-22(2)14-16-23;1-3-4-5-6-15-22-19-13-11-18(12-14-19)20(21)17-9-7-16(2)8-10-17;1-11-3-7-13(8-4-11)15(16)14-9-5-12(2)6-10-14/h13-20H,3-12,21H2,1-2H3;7-14H,3-6,15H2,1-2H3;3-10H,1-2H3.
What are the key properties of bis(4-methylphenyl)methanone;(4-dodecoxyphenyl)-(4-methylphenyl)methanone;(4-hexoxyphenyl)-(4-methylphenyl)methanone?
bis(4-methylphenyl)methanone;(4-dodecoxyphenyl)-(4-methylphenyl)methanone;(4-hexoxyphenyl)-(4-methylphenyl)methanone has a molecular weight of 887.26 g/mol, XLogP of 16.25, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)methanone;(4-dodecoxyphenyl)-(4-methylphenyl)methanone;(4-hexoxyphenyl)-(4-methylphenyl)methanone is sourced from PubChem (CID 54015743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).