(3-methylphenyl) 4-[8-(4-benzoyl-3-hydroxyphenoxy)octoxy]benzoate

C35H36O6 — CID 175119265

IUPAC(3-methylphenyl) 4-[8-(4-benzoyl-3-hydroxyphenoxy)octoxy]benzoate
SMILESCc1cccc(OC(=O)c2ccc(OCCCCCCCCOc3ccc(C(=O)c4ccccc4)c(O)c3)cc2)c1
InChIInChI=1S/C35H36O6/c1-26-12-11-15-31(24-26)41-35(38)28-16-18-29(19-17-28)39-22-9-4-2-3-5-10-23-40-30-20-21-32(33(36)25-30)34(37)27-13-7-6-8-14-27/h6-8,11-21,24-25,36H,2-5,9-10,22-23H2,1H3
InChIKeyJOVOIIPZXVKLST-UHFFFAOYSA-N
MW552.67 g/mol
LogP7.95
Rot. Bonds15

About (3-methylphenyl) 4-[8-(4-benzoyl-3-hydroxyphenoxy)octoxy]benzoate

(3-methylphenyl) 4-[8-(4-benzoyl-3-hydroxyphenoxy)octoxy]benzoate (PubChem CID 175119265) has the molecular formula C35H36O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is (3-methylphenyl) 4-[8-(4-benzoyl-3-hydroxyphenoxy)octoxy]benzoate.

Molecular Properties

Compound Name(3-methylphenyl) 4-[8-(4-benzoyl-3-hydroxyphenoxy)octoxy]benzoate
PubChem CID175119265
Molecular FormulaC35H36O6
Molecular Weight552.67 g/mol
Exact Mass552.25
IUPAC Name(3-methylphenyl) 4-[8-(4-benzoyl-3-hydroxyphenoxy)octoxy]benzoate
SMILESCc1cccc(OC(=O)c2ccc(OCCCCCCCCOc3ccc(C(=O)c4ccccc4)c(O)c3)cc2)c1
InChIInChI=1S/C35H36O6/c1-26-12-11-15-31(24-26)41-35(38)28-16-18-29(19-17-28)39-22-9-4-2-3-5-10-23-40-30-20-21-32(33(36)25-30)34(37)27-13-7-6-8-14-27/h6-8,11-21,24-25,36H,2-5,9-10,22-23H2,1H3
InChIKeyJOVOIIPZXVKLST-UHFFFAOYSA-N
XLogP7.95
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
(3-methylphenyl) 4-butoxybenzoate
CID 23011521
[4-(6-aminohexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 54336810
(3-methylphenyl) 4-(2-methoxyethoxy)benzoate
CID 17178146
dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 174965909
bis(2,4-dihydroxyphenyl)methanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 162233219
12-(4-benzoyl-3-hydroxyphenoxy)dodecyl-trimethylazanium bromide
CID 163408720
[2-hydroxy-4-(3-hydroxypropoxy)phenyl]-phenylmethanone
CID 10945581
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 4-[8-(4-benzoyl-3-hydroxyphenoxy)octoxy]benzoate?
The IUPAC name of (3-methylphenyl) 4-[8-(4-benzoyl-3-hydroxyphenoxy)octoxy]benzoate (CID 175119265) is (3-methylphenyl) 4-[8-(4-benzoyl-3-hydroxyphenoxy)octoxy]benzoate.
What is the SMILES notation for (3-methylphenyl) 4-[8-(4-benzoyl-3-hydroxyphenoxy)octoxy]benzoate?
The canonical SMILES for (3-methylphenyl) 4-[8-(4-benzoyl-3-hydroxyphenoxy)octoxy]benzoate is Cc1cccc(OC(=O)c2ccc(OCCCCCCCCOc3ccc(C(=O)c4ccccc4)c(O)c3)cc2)c1.
What is the InChIKey of (3-methylphenyl) 4-[8-(4-benzoyl-3-hydroxyphenoxy)octoxy]benzoate?
The InChIKey is JOVOIIPZXVKLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O6/c1-26-12-11-15-31(24-26)41-35(38)28-16-18-29(19-17-28)39-22-9-4-2-3-5-10-23-40-30-20-21-32(33(36)25-30)34(37)27-13-7-6-8-14-27/h6-8,11-21,24-25,36H,2-5,9-10,22-23H2,1H3.
What are the key properties of (3-methylphenyl) 4-[8-(4-benzoyl-3-hydroxyphenoxy)octoxy]benzoate?
(3-methylphenyl) 4-[8-(4-benzoyl-3-hydroxyphenoxy)octoxy]benzoate has a molecular weight of 552.67 g/mol, XLogP of 7.95, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 4-[8-(4-benzoyl-3-hydroxyphenoxy)octoxy]benzoate is sourced from PubChem (CID 175119265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).