ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-methoxybenzoyl]benzoate

C22H24O6 — CID 14739655

IUPACethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-methoxybenzoyl]benzoate
SMILESCCOC(=O)CCc1cc(C(=O)c2cccc(C(=O)OCC)c2)ccc1OC
InChIInChI=1S/C22H24O6/c1-4-27-20(23)12-10-15-13-17(9-11-19(15)26-3)21(24)16-7-6-8-18(14-16)22(25)28-5-2/h6-9,11,13-14H,4-5,10,12H2,1-3H3
InChIKeyKTVPOWCQDRZZKC-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.60
Rot. Bonds9

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

ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-methoxybenzoyl]benzoate (PubChem CID 14739655) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-methoxybenzoyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-methoxybenzoyl]benzoate
PubChem CID14739655
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Nameethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-methoxybenzoyl]benzoate
SMILESCCOC(=O)CCc1cc(C(=O)c2cccc(C(=O)OCC)c2)ccc1OC
InChIInChI=1S/C22H24O6/c1-4-27-20(23)12-10-15-13-17(9-11-19(15)26-3)21(24)16-7-6-8-18(14-16)22(25)28-5-2/h6-9,11,13-14H,4-5,10,12H2,1-3H3
InChIKeyKTVPOWCQDRZZKC-UHFFFAOYSA-N
XLogP3.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-[(E)-6-hydroxyhex-1-enyl]benzoyl]benzoate
CID 67780010
ethyl 3-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641174
ethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate
CID 134641119
ethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134643165
ethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134649107
diethyl benzene-1,3-dicarboxylate
CID 12491
3-[5-(3-ethoxycarbonylbenzoyl)-2-[6-(3-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 54239591
ethyl 3-(2,4,5-trimethoxyphenyl)propanoate
CID 66702332
ethyl 3-[2-methoxy-5-(trifluoromethoxy)phenyl]propanoate
CID 134632480
ethyl 3-(3-methoxy-2-methylphenyl)propanoate
CID 68850412
ethyl 2-[3-[5-[3-[3-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-methoxybenzoyl]benzoyl]-2-methoxyphenyl]phenyl]acetate
CID 10652059
3-[2-(6-bromohexyl)-5-(3-ethoxycarbonylbenzoyl)phenyl]propanoic acid
CID 19921954

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-methoxybenzoyl]benzoate?
The IUPAC name of ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-methoxybenzoyl]benzoate (CID 14739655) is ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-methoxybenzoyl]benzoate.
What is the SMILES notation for ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-methoxybenzoyl]benzoate?
The canonical SMILES for ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-methoxybenzoyl]benzoate is CCOC(=O)CCc1cc(C(=O)c2cccc(C(=O)OCC)c2)ccc1OC.
What is the InChIKey of ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-methoxybenzoyl]benzoate?
The InChIKey is KTVPOWCQDRZZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O6/c1-4-27-20(23)12-10-15-13-17(9-11-19(15)26-3)21(24)16-7-6-8-18(14-16)22(25)28-5-2/h6-9,11,13-14H,4-5,10,12H2,1-3H3.
What are the key properties of ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-methoxybenzoyl]benzoate?
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-methoxybenzoyl]benzoate has a molecular weight of 384.43 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-methoxybenzoyl]benzoate is sourced from PubChem (CID 14739655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).