[4-[4-ethoxycarbonyl-7-(3-methoxy-4-methylphenyl)-3,5-dioxoheptyl]-2-methoxyphenyl] benzoate

C32H34O8 — CID 162094222

IUPAC[4-[4-ethoxycarbonyl-7-(3-methoxy-4-methylphenyl)-3,5-dioxoheptyl]-2-methoxyphenyl] benzoate
SMILESCCOC(=O)C(C(=O)CCc1ccc(C)c(OC)c1)C(=O)CCc1ccc(OC(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C32H34O8/c1-5-39-32(36)30(25(33)16-13-22-12-11-21(2)28(19-22)37-3)26(34)17-14-23-15-18-27(29(20-23)38-4)40-31(35)24-9-7-6-8-10-24/h6-12,15,18-20,30H,5,13-14,16-17H2,1-4H3
InChIKeyMFRUSWBGIWKYIO-UHFFFAOYSA-N
MW546.62 g/mol
LogP5.11
Rot. Bonds14

About [4-[4-ethoxycarbonyl-7-(3-methoxy-4-methylphenyl)-3,5-dioxoheptyl]-2-methoxyphenyl] benzoate

[4-[4-ethoxycarbonyl-7-(3-methoxy-4-methylphenyl)-3,5-dioxoheptyl]-2-methoxyphenyl] benzoate (PubChem CID 162094222) has the molecular formula C32H34O8 and a molecular weight of 546.62 g/mol. Its IUPAC name is [4-[4-ethoxycarbonyl-7-(3-methoxy-4-methylphenyl)-3,5-dioxoheptyl]-2-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[4-ethoxycarbonyl-7-(3-methoxy-4-methylphenyl)-3,5-dioxoheptyl]-2-methoxyphenyl] benzoate
PubChem CID162094222
Molecular FormulaC32H34O8
Molecular Weight546.62 g/mol
Exact Mass546.23
IUPAC Name[4-[4-ethoxycarbonyl-7-(3-methoxy-4-methylphenyl)-3,5-dioxoheptyl]-2-methoxyphenyl] benzoate
SMILESCCOC(=O)C(C(=O)CCc1ccc(C)c(OC)c1)C(=O)CCc1ccc(OC(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C32H34O8/c1-5-39-32(36)30(25(33)16-13-22-12-11-21(2)28(19-22)37-3)26(34)17-14-23-15-18-27(29(20-23)38-4)40-31(35)24-9-7-6-8-10-24/h6-12,15,18-20,30H,5,13-14,16-17H2,1-4H3
InChIKeyMFRUSWBGIWKYIO-UHFFFAOYSA-N
XLogP5.11
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2-aminoethyl)-2-methoxyphenyl] benzoate
CID 14622436
3-(3,4-dibenzoyloxyphenyl)propanoic acid
CID 19097459
[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
CID 171345656
[4-[(1R,2S)-3-ethoxy-1-hydroxy-2-(2-methoxyphenoxy)-3-oxopropyl]-2-methoxyphenyl] benzoate
CID 53242446
[4-(2-benzamido-3-ethoxy-3-oxopropyl)-2-benzoyloxyphenyl] benzoate
CID 162952199
1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one
CID 64503586
methyl 5-(4-hydroxy-3-methoxyphenyl)-2-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-3-oxopentanoate
CID 134337029
[(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate
CID 146169890
(2R)-2-acetamido-3-(4-benzoyloxy-3-methoxyphenyl)propanoate
CID 7056901
(4-ethyl-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 176892680
(5-butyl-2-methoxyphenyl) 3-phenylpropanoate
CID 69351156
(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
CID 100914359

Frequently Asked Questions

What is the IUPAC name of [4-[4-ethoxycarbonyl-7-(3-methoxy-4-methylphenyl)-3,5-dioxoheptyl]-2-methoxyphenyl] benzoate?
The IUPAC name of [4-[4-ethoxycarbonyl-7-(3-methoxy-4-methylphenyl)-3,5-dioxoheptyl]-2-methoxyphenyl] benzoate (CID 162094222) is [4-[4-ethoxycarbonyl-7-(3-methoxy-4-methylphenyl)-3,5-dioxoheptyl]-2-methoxyphenyl] benzoate.
What is the SMILES notation for [4-[4-ethoxycarbonyl-7-(3-methoxy-4-methylphenyl)-3,5-dioxoheptyl]-2-methoxyphenyl] benzoate?
The canonical SMILES for [4-[4-ethoxycarbonyl-7-(3-methoxy-4-methylphenyl)-3,5-dioxoheptyl]-2-methoxyphenyl] benzoate is CCOC(=O)C(C(=O)CCc1ccc(C)c(OC)c1)C(=O)CCc1ccc(OC(=O)c2ccccc2)c(OC)c1.
What is the InChIKey of [4-[4-ethoxycarbonyl-7-(3-methoxy-4-methylphenyl)-3,5-dioxoheptyl]-2-methoxyphenyl] benzoate?
The InChIKey is MFRUSWBGIWKYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O8/c1-5-39-32(36)30(25(33)16-13-22-12-11-21(2)28(19-22)37-3)26(34)17-14-23-15-18-27(29(20-23)38-4)40-31(35)24-9-7-6-8-10-24/h6-12,15,18-20,30H,5,13-14,16-17H2,1-4H3.
What are the key properties of [4-[4-ethoxycarbonyl-7-(3-methoxy-4-methylphenyl)-3,5-dioxoheptyl]-2-methoxyphenyl] benzoate?
[4-[4-ethoxycarbonyl-7-(3-methoxy-4-methylphenyl)-3,5-dioxoheptyl]-2-methoxyphenyl] benzoate has a molecular weight of 546.62 g/mol, XLogP of 5.11, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-ethoxycarbonyl-7-(3-methoxy-4-methylphenyl)-3,5-dioxoheptyl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 162094222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).