(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone

C35H38O3 — CID 67686863

IUPAC(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone
SMILESCCCCCCCCc1ccc(C(=O)c2ccccc2)cc1.COc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H26O.C14H12O2/c1-2-3-4-5-6-8-11-18-14-16-20(17-15-18)21(22)19-12-9-7-10-13-19;1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h7,9-10,12-17H,2-6,8,11H2,1H3;2-10H,1H3
InChIKeyVXKKGBQVPPIFTN-UHFFFAOYSA-N
MW506.69 g/mol
LogP8.75
Rot. Bonds12

About (4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone

(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone (PubChem CID 67686863) has the molecular formula C35H38O3 and a molecular weight of 506.69 g/mol. Its IUPAC name is (4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone
PubChem CID67686863
Molecular FormulaC35H38O3
Molecular Weight506.69 g/mol
Exact Mass506.28
IUPAC Name(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone
SMILESCCCCCCCCc1ccc(C(=O)c2ccccc2)cc1.COc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H26O.C14H12O2/c1-2-3-4-5-6-8-11-18-14-16-20(17-15-18)21(22)19-12-9-7-10-13-19;1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h7,9-10,12-17H,2-6,8,11H2,1H3;2-10H,1H3
InChIKeyVXKKGBQVPPIFTN-UHFFFAOYSA-N
XLogP8.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(4-hexylphenoxy)phenyl]methanone
CID 139804555
1-(4-benzoylphenyl)-6-(4-methoxyphenyl)hexan-2-one
CID 159204778
4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol
CID 70601165
[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-phenylmethanone
CID 71349008
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
2-[5-(4-methoxyphenyl)pentyl]octanoic acid
CID 139937458
phenyl 4-octadecylbenzoate
CID 23321542
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
4-hexyl-N-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide
CID 19757563
2-(4-hexylphenoxy)-4,6-diphenoxy-1,3,5-triazine;2,4,6-tris(4-methoxyphenoxy)-1,3,5-triazine
CID 167563213
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
2-(4-butylphenyl)-1-(4-methoxyphenyl)ethanone
CID 86085296

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone?
The IUPAC name of (4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone (CID 67686863) is (4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone.
What is the SMILES notation for (4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone?
The canonical SMILES for (4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone is CCCCCCCCc1ccc(C(=O)c2ccccc2)cc1.COc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone?
The InChIKey is VXKKGBQVPPIFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O.C14H12O2/c1-2-3-4-5-6-8-11-18-14-16-20(17-15-18)21(22)19-12-9-7-10-13-19;1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h7,9-10,12-17H,2-6,8,11H2,1H3;2-10H,1H3.
What are the key properties of (4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone?
(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone has a molecular weight of 506.69 g/mol, XLogP of 8.75, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone is sourced from PubChem (CID 67686863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).