formic acid;1-[3-[4-[3-methyl-4-(2-methylphenyl)phenoxy]butyl]phenyl]ethanone;propane

C30H38O4 — CID 143490657

IUPACformic acid;1-[3-[4-[3-methyl-4-(2-methylphenyl)phenoxy]butyl]phenyl]ethanone;propane
SMILESCC(=O)c1cccc(CCCCOc2ccc(-c3ccccc3C)c(C)c2)c1.CCC.O=CO
InChIInChI=1S/C26H28O2.C3H8.CH2O2/c1-19-9-4-5-13-25(19)26-15-14-24(17-20(26)2)28-16-7-6-10-22-11-8-12-23(18-22)21(3)27;1-3-2;2-1-3/h4-5,8-9,11-15,17-18H,6-7,10,16H2,1-3H3;3H2,1-2H3;1H,(H,2,3)
InChIKeyZXZHAGISIJULHN-UHFFFAOYSA-N
MW462.63 g/mol
LogP7.69
Rot. Bonds8

About formic acid;1-[3-[4-[3-methyl-4-(2-methylphenyl)phenoxy]butyl]phenyl]ethanone;propane

formic acid;1-[3-[4-[3-methyl-4-(2-methylphenyl)phenoxy]butyl]phenyl]ethanone;propane (PubChem CID 143490657) has the molecular formula C30H38O4 and a molecular weight of 462.63 g/mol. Its IUPAC name is formic acid;1-[3-[4-[3-methyl-4-(2-methylphenyl)phenoxy]butyl]phenyl]ethanone;propane.

Molecular Properties

Compound Nameformic acid;1-[3-[4-[3-methyl-4-(2-methylphenyl)phenoxy]butyl]phenyl]ethanone;propane
PubChem CID143490657
Molecular FormulaC30H38O4
Molecular Weight462.63 g/mol
Exact Mass462.28
IUPAC Nameformic acid;1-[3-[4-[3-methyl-4-(2-methylphenyl)phenoxy]butyl]phenyl]ethanone;propane
SMILESCC(=O)c1cccc(CCCCOc2ccc(-c3ccccc3C)c(C)c2)c1.CCC.O=CO
InChIInChI=1S/C26H28O2.C3H8.CH2O2/c1-19-9-4-5-13-25(19)26-15-14-24(17-20(26)2)28-16-7-6-10-22-11-8-12-23(18-22)21(3)27;1-3-2;2-1-3/h4-5,8-9,11-15,17-18H,6-7,10,16H2,1-3H3;3H2,1-2H3;1H,(H,2,3)
InChIKeyZXZHAGISIJULHN-UHFFFAOYSA-N
XLogP7.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-phenylbutoxy)phenyl]ethanone
CID 114333666
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
8-(3-acetylphenyl)octanal
CID 177486037
1-(3-henicosoxyphenyl)ethanone
CID 23127401
1-[3-(4-methoxybutoxy)phenyl]ethanone
CID 57239152
1-[3-(3-aminopropoxy)phenyl]ethanone
CID 82146512
2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid
CID 139623906
5-(3-acetylphenyl)pentan-2-one
CID 11052734
1-[3-butoxy-5-(2-phenylethyl)phenyl]ethanone
CID 122643065
4-heptyl-2-methyl-1-(2-methylphenyl)benzene;1-methyl-3-prop-1-en-2-ylbenzene;propane;prop-1-ene
CID 143490711
2-methyl-4-(3-phenylpropoxy)benzoic acid
CID 81293485
1-[4-[6-[3-[6-(4-acetylphenoxy)hexoxy]phenoxy]hexoxy]phenyl]ethanone
CID 23520521

Frequently Asked Questions

What is the IUPAC name of formic acid;1-[3-[4-[3-methyl-4-(2-methylphenyl)phenoxy]butyl]phenyl]ethanone;propane?
The IUPAC name of formic acid;1-[3-[4-[3-methyl-4-(2-methylphenyl)phenoxy]butyl]phenyl]ethanone;propane (CID 143490657) is formic acid;1-[3-[4-[3-methyl-4-(2-methylphenyl)phenoxy]butyl]phenyl]ethanone;propane.
What is the SMILES notation for formic acid;1-[3-[4-[3-methyl-4-(2-methylphenyl)phenoxy]butyl]phenyl]ethanone;propane?
The canonical SMILES for formic acid;1-[3-[4-[3-methyl-4-(2-methylphenyl)phenoxy]butyl]phenyl]ethanone;propane is CC(=O)c1cccc(CCCCOc2ccc(-c3ccccc3C)c(C)c2)c1.CCC.O=CO.
What is the InChIKey of formic acid;1-[3-[4-[3-methyl-4-(2-methylphenyl)phenoxy]butyl]phenyl]ethanone;propane?
The InChIKey is ZXZHAGISIJULHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O2.C3H8.CH2O2/c1-19-9-4-5-13-25(19)26-15-14-24(17-20(26)2)28-16-7-6-10-22-11-8-12-23(18-22)21(3)27;1-3-2;2-1-3/h4-5,8-9,11-15,17-18H,6-7,10,16H2,1-3H3;3H2,1-2H3;1H,(H,2,3).
What are the key properties of formic acid;1-[3-[4-[3-methyl-4-(2-methylphenyl)phenoxy]butyl]phenyl]ethanone;propane?
formic acid;1-[3-[4-[3-methyl-4-(2-methylphenyl)phenoxy]butyl]phenyl]ethanone;propane has a molecular weight of 462.63 g/mol, XLogP of 7.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-[3-[4-[3-methyl-4-(2-methylphenyl)phenoxy]butyl]phenyl]ethanone;propane is sourced from PubChem (CID 143490657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).