[4-[2-[3-[2-(2,4-dimethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]-3-methoxyphenyl] acetate

C29H34O5 — CID 54005862

IUPAC[4-[2-[3-[2-(2,4-dimethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]-3-methoxyphenyl] acetate
SMILESCOc1ccc(C(C)(C)c2cccc(C(C)(C)c3ccc(OC(C)=O)cc3OC)c2)c(OC)c1
InChIInChI=1S/C29H34O5/c1-19(30)34-23-13-15-25(27(18-23)33-8)29(4,5)21-11-9-10-20(16-21)28(2,3)24-14-12-22(31-6)17-26(24)32-7/h9-18H,1-8H3
InChIKeyBXIAHHWZRAQZSD-UHFFFAOYSA-N
MW462.59 g/mol
LogP6.29
Rot. Bonds8

About [4-[2-[3-[2-(2,4-dimethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]-3-methoxyphenyl] acetate

[4-[2-[3-[2-(2,4-dimethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]-3-methoxyphenyl] acetate (PubChem CID 54005862) has the molecular formula C29H34O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is [4-[2-[3-[2-(2,4-dimethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]-3-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[2-[3-[2-(2,4-dimethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]-3-methoxyphenyl] acetate
PubChem CID54005862
Molecular FormulaC29H34O5
Molecular Weight462.59 g/mol
Exact Mass462.24
IUPAC Name[4-[2-[3-[2-(2,4-dimethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]-3-methoxyphenyl] acetate
SMILESCOc1ccc(C(C)(C)c2cccc(C(C)(C)c3ccc(OC(C)=O)cc3OC)c2)c(OC)c1
InChIInChI=1S/C29H34O5/c1-19(30)34-23-13-15-25(27(18-23)33-8)29(4,5)21-11-9-10-20(16-21)28(2,3)24-14-12-22(31-6)17-26(24)32-7/h9-18H,1-8H3
InChIKeyBXIAHHWZRAQZSD-UHFFFAOYSA-N
XLogP6.29
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dimethoxyphenyl)-2-hydroxy-2-phenylacetic acid
CID 139609897
(3,4-dimethoxyphenyl) acetate
CID 593001
bis(2,4-dimethoxyphenyl)-phenylmethanol
CID 10833633
methane;[4-[1-(4-methoxyphenyl)-1-phenylethyl]phenyl] acetate
CID 157158688
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
[4-[2-[2-acetyloxy-5-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] acetate
CID 102067968
[2-(2-acetyloxy-4-methoxybenzoyl)-5-methoxyphenyl] acetate
CID 121279078
2-(2,4-dimethoxyphenyl)-2-hydroxypropanamide
CID 62215379
(4-acetyloxyphenyl) 2,4-dimethoxybenzoate
CID 59769025
[5-methoxy-2-(2-phenylacetyl)phenyl] acetate
CID 12582102
[4-(hydroxymethyl)-3-methoxyphenyl] acetate
CID 57125799
(4-formyl-3-methoxyphenyl) acetate
CID 22633336

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-[2-(2,4-dimethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]-3-methoxyphenyl] acetate?
The IUPAC name of [4-[2-[3-[2-(2,4-dimethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]-3-methoxyphenyl] acetate (CID 54005862) is [4-[2-[3-[2-(2,4-dimethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]-3-methoxyphenyl] acetate.
What is the SMILES notation for [4-[2-[3-[2-(2,4-dimethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]-3-methoxyphenyl] acetate?
The canonical SMILES for [4-[2-[3-[2-(2,4-dimethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]-3-methoxyphenyl] acetate is COc1ccc(C(C)(C)c2cccc(C(C)(C)c3ccc(OC(C)=O)cc3OC)c2)c(OC)c1.
What is the InChIKey of [4-[2-[3-[2-(2,4-dimethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]-3-methoxyphenyl] acetate?
The InChIKey is BXIAHHWZRAQZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O5/c1-19(30)34-23-13-15-25(27(18-23)33-8)29(4,5)21-11-9-10-20(16-21)28(2,3)24-14-12-22(31-6)17-26(24)32-7/h9-18H,1-8H3.
What are the key properties of [4-[2-[3-[2-(2,4-dimethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]-3-methoxyphenyl] acetate?
[4-[2-[3-[2-(2,4-dimethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]-3-methoxyphenyl] acetate has a molecular weight of 462.59 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-[2-(2,4-dimethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]-3-methoxyphenyl] acetate is sourced from PubChem (CID 54005862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).