ethyl 2-[1-(3-methoxyphenyl)-2-oxocycloheptyl]acetate

C18H24O4 — CID 23345431

IUPACethyl 2-[1-(3-methoxyphenyl)-2-oxocycloheptyl]acetate
SMILESCCOC(=O)CC1(c2cccc(OC)c2)CCCCCC1=O
InChIInChI=1S/C18H24O4/c1-3-22-17(20)13-18(11-6-4-5-10-16(18)19)14-8-7-9-15(12-14)21-2/h7-9,12H,3-6,10-11,13H2,1-2H3
InChIKeyOYEYEEXGHDNZCB-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.42
Rot. Bonds5

About ethyl 2-[1-(3-methoxyphenyl)-2-oxocycloheptyl]acetate

ethyl 2-[1-(3-methoxyphenyl)-2-oxocycloheptyl]acetate (PubChem CID 23345431) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is ethyl 2-[1-(3-methoxyphenyl)-2-oxocycloheptyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(3-methoxyphenyl)-2-oxocycloheptyl]acetate
PubChem CID23345431
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Nameethyl 2-[1-(3-methoxyphenyl)-2-oxocycloheptyl]acetate
SMILESCCOC(=O)CC1(c2cccc(OC)c2)CCCCCC1=O
InChIInChI=1S/C18H24O4/c1-3-22-17(20)13-18(11-6-4-5-10-16(18)19)14-8-7-9-15(12-14)21-2/h7-9,12H,3-6,10-11,13H2,1-2H3
InChIKeyOYEYEEXGHDNZCB-UHFFFAOYSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[1-(3-methoxyphenyl)-2-oxocyclohexyl]acetate
CID 12838404
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2-(3-methoxyphenyl)-2-methylcyclohexan-1-one
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2-(3-methoxyphenyl)-2-methylcyclopentan-1-one
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N-(2-amino-2-methylpropyl)-1-(3-methoxyphenyl)cyclopentane-1-carboxamide
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ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate
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6-bromo-2-(3-methoxyphenyl)-2-propylcyclohexan-1-one
CID 67096197
N-(2-aminoethyl)-1-(3-methoxyphenyl)cyclopentane-1-carboxamide
CID 119383272
2-[1-(3-methoxyphenyl)cyclopropyl]acetic acid
CID 82077265
(4-methoxyphenyl)methyl 2-(1-aminocyclohexyl)acetate
CID 64701200
[3-[1-(3-methoxyphenyl)cyclohexyl]phenyl] acetate
CID 20746508

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3-methoxyphenyl)-2-oxocycloheptyl]acetate?
The IUPAC name of ethyl 2-[1-(3-methoxyphenyl)-2-oxocycloheptyl]acetate (CID 23345431) is ethyl 2-[1-(3-methoxyphenyl)-2-oxocycloheptyl]acetate.
What is the SMILES notation for ethyl 2-[1-(3-methoxyphenyl)-2-oxocycloheptyl]acetate?
The canonical SMILES for ethyl 2-[1-(3-methoxyphenyl)-2-oxocycloheptyl]acetate is CCOC(=O)CC1(c2cccc(OC)c2)CCCCCC1=O.
What is the InChIKey of ethyl 2-[1-(3-methoxyphenyl)-2-oxocycloheptyl]acetate?
The InChIKey is OYEYEEXGHDNZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-3-22-17(20)13-18(11-6-4-5-10-16(18)19)14-8-7-9-15(12-14)21-2/h7-9,12H,3-6,10-11,13H2,1-2H3.
What are the key properties of ethyl 2-[1-(3-methoxyphenyl)-2-oxocycloheptyl]acetate?
ethyl 2-[1-(3-methoxyphenyl)-2-oxocycloheptyl]acetate has a molecular weight of 304.39 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3-methoxyphenyl)-2-oxocycloheptyl]acetate is sourced from PubChem (CID 23345431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).