ethyl 4-[3-decoxy-4-(3-ethoxy-3-oxopropyl)phenoxy]benzoate

C30H42O6 — CID 15718071

IUPACethyl 4-[3-decoxy-4-(3-ethoxy-3-oxopropyl)phenoxy]benzoate
SMILESCCCCCCCCCCOc1cc(Oc2ccc(C(=O)OCC)cc2)ccc1CCC(=O)OCC
InChIInChI=1S/C30H42O6/c1-4-7-8-9-10-11-12-13-22-35-28-23-27(20-14-24(28)17-21-29(31)33-5-2)36-26-18-15-25(16-19-26)30(32)34-6-3/h14-16,18-20,23H,4-13,17,21-22H2,1-3H3
InChIKeyMIDRVEASSCSLDL-UHFFFAOYSA-N
MW498.66 g/mol
LogP7.67
Rot. Bonds18

About ethyl 4-[3-decoxy-4-(3-ethoxy-3-oxopropyl)phenoxy]benzoate

ethyl 4-[3-decoxy-4-(3-ethoxy-3-oxopropyl)phenoxy]benzoate (PubChem CID 15718071) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is ethyl 4-[3-decoxy-4-(3-ethoxy-3-oxopropyl)phenoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-decoxy-4-(3-ethoxy-3-oxopropyl)phenoxy]benzoate
PubChem CID15718071
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Nameethyl 4-[3-decoxy-4-(3-ethoxy-3-oxopropyl)phenoxy]benzoate
SMILESCCCCCCCCCCOc1cc(Oc2ccc(C(=O)OCC)cc2)ccc1CCC(=O)OCC
InChIInChI=1S/C30H42O6/c1-4-7-8-9-10-11-12-13-22-35-28-23-27(20-14-24(28)17-21-29(31)33-5-2)36-26-18-15-25(16-19-26)30(32)34-6-3/h14-16,18-20,23H,4-13,17,21-22H2,1-3H3
InChIKeyMIDRVEASSCSLDL-UHFFFAOYSA-N
XLogP7.67
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 18955745
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CID 141156518
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
ethyl 4-(2-octoxyethoxy)benzoate
CID 10064743
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
ethyl 4-[4-(2-ethoxy-2-oxoethyl)phenoxy]benzoate
CID 132581911
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
ethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate
CID 134641119
2-methoxyethyl 4-decoxybenzoate
CID 54021370
ethyl 3-[4-(4-bromobutoxy)-2-hydroxyphenyl]propanoate
CID 69248089

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-decoxy-4-(3-ethoxy-3-oxopropyl)phenoxy]benzoate?
The IUPAC name of ethyl 4-[3-decoxy-4-(3-ethoxy-3-oxopropyl)phenoxy]benzoate (CID 15718071) is ethyl 4-[3-decoxy-4-(3-ethoxy-3-oxopropyl)phenoxy]benzoate.
What is the SMILES notation for ethyl 4-[3-decoxy-4-(3-ethoxy-3-oxopropyl)phenoxy]benzoate?
The canonical SMILES for ethyl 4-[3-decoxy-4-(3-ethoxy-3-oxopropyl)phenoxy]benzoate is CCCCCCCCCCOc1cc(Oc2ccc(C(=O)OCC)cc2)ccc1CCC(=O)OCC.
What is the InChIKey of ethyl 4-[3-decoxy-4-(3-ethoxy-3-oxopropyl)phenoxy]benzoate?
The InChIKey is MIDRVEASSCSLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O6/c1-4-7-8-9-10-11-12-13-22-35-28-23-27(20-14-24(28)17-21-29(31)33-5-2)36-26-18-15-25(16-19-26)30(32)34-6-3/h14-16,18-20,23H,4-13,17,21-22H2,1-3H3.
What are the key properties of ethyl 4-[3-decoxy-4-(3-ethoxy-3-oxopropyl)phenoxy]benzoate?
ethyl 4-[3-decoxy-4-(3-ethoxy-3-oxopropyl)phenoxy]benzoate has a molecular weight of 498.66 g/mol, XLogP of 7.67, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-decoxy-4-(3-ethoxy-3-oxopropyl)phenoxy]benzoate is sourced from PubChem (CID 15718071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).