[2-methyl-4-[4-(3-methyl-4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate

C26H34O4 — CID 6765

💊View drug profile → methestrol dipropionate
IUPAC[2-methyl-4-[4-(3-methyl-4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C(CC)C(CC)c2ccc(OC(=O)CC)c(C)c2)cc1C
InChIInChI=1S/C26H34O4/c1-7-21(19-11-13-23(17(5)15-19)29-25(27)9-3)22(8-2)20-12-14-24(18(6)16-20)30-26(28)10-4/h11-16,21-22H,7-10H2,1-6H3
InChIKeyORHVFDBDWJTZIN-UHFFFAOYSA-N
MW410.55 g/mol
LogP6.62
Rot. Bonds9

About [2-methyl-4-[4-(3-methyl-4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate

[2-methyl-4-[4-(3-methyl-4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate (PubChem CID 6765) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is [2-methyl-4-[4-(3-methyl-4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate.

Molecular Properties

Compound Name[2-methyl-4-[4-(3-methyl-4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate
PubChem CID6765
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name[2-methyl-4-[4-(3-methyl-4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C(CC)C(CC)c2ccc(OC(=O)CC)c(C)c2)cc1C
InChIInChI=1S/C26H34O4/c1-7-21(19-11-13-23(17(5)15-19)29-25(27)9-3)22(8-2)20-12-14-24(18(6)16-20)30-26(28)10-4/h11-16,21-22H,7-10H2,1-6H3
InChIKeyORHVFDBDWJTZIN-UHFFFAOYSA-N
XLogP6.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Methylcoumarin
CID 7092
Cyclofenil
CID 2898
Carvacryl acetate
CID 80792
Thymol acetate
CID 68252
Diethylstilbestrol Dipropionate
CID 657220
p-Cresyl isovalerate
CID 62092
p-CRESYL PHENYLACETATE
CID 60997
p-TOLYL ISOBUTYRATE
CID 7685
o-TOLYL ISOBUTYRATE
CID 61954
Diacryl
CID 90508
p-Tolyl laurate
CID 61434
2-tert-Butyl-6-(3-tert-butyl-2-hydroxy-5-methylbenzyl)-4-methylphenyl acrylate
CID 109058

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[4-(3-methyl-4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate?
The IUPAC name of [2-methyl-4-[4-(3-methyl-4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate (CID 6765) is [2-methyl-4-[4-(3-methyl-4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate.
What is the SMILES notation for [2-methyl-4-[4-(3-methyl-4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate?
The canonical SMILES for [2-methyl-4-[4-(3-methyl-4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate is CCC(=O)Oc1ccc(C(CC)C(CC)c2ccc(OC(=O)CC)c(C)c2)cc1C.
What is the InChIKey of [2-methyl-4-[4-(3-methyl-4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate?
The InChIKey is ORHVFDBDWJTZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4/c1-7-21(19-11-13-23(17(5)15-19)29-25(27)9-3)22(8-2)20-12-14-24(18(6)16-20)30-26(28)10-4/h11-16,21-22H,7-10H2,1-6H3.
What are the key properties of [2-methyl-4-[4-(3-methyl-4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate?
[2-methyl-4-[4-(3-methyl-4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate has a molecular weight of 410.55 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[4-(3-methyl-4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate is sourced from PubChem (CID 6765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).