[4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate

C27H30O6 — CID 139704599

IUPAC[4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)Oc1ccc(C2(c3ccc(OC(=O)CC(C)=O)cc3)CCCCCC2)cc1
InChIInChI=1S/C27H30O6/c1-19(28)17-25(30)32-23-11-7-21(8-12-23)27(15-5-3-4-6-16-27)22-9-13-24(14-10-22)33-26(31)18-20(2)29/h7-14H,3-6,15-18H2,1-2H3
InChIKeyUSHKFFNEFJNCSM-UHFFFAOYSA-N
MW450.53 g/mol
LogP5.10
Rot. Bonds8

About [4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate

[4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate (PubChem CID 139704599) has the molecular formula C27H30O6 and a molecular weight of 450.53 g/mol. Its IUPAC name is [4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate.

Molecular Properties

Compound Name[4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate
PubChem CID139704599
Molecular FormulaC27H30O6
Molecular Weight450.53 g/mol
Exact Mass450.20
IUPAC Name[4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)Oc1ccc(C2(c3ccc(OC(=O)CC(C)=O)cc3)CCCCCC2)cc1
InChIInChI=1S/C27H30O6/c1-19(28)17-25(30)32-23-11-7-21(8-12-23)27(15-5-3-4-6-16-27)22-9-13-24(14-10-22)33-26(31)18-20(2)29/h7-14H,3-6,15-18H2,1-2H3
InChIKeyUSHKFFNEFJNCSM-UHFFFAOYSA-N
XLogP5.10
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[4-[1-[4-(2-oxopropoxy)phenyl]cyclohexyl]phenoxy]propan-2-one
CID 138403046
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate;tungsten
CID 160932585
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate
CID 22899845
[4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate
CID 142729677
[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] 2-(4-acetylphenyl)acetate
CID 149336494
[4-[1-(4-hydroxyphenyl)cyclohexyl]phenyl] hexadecanoate
CID 71326288
[4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate
CID 58453565
[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]cyclohexyl]phenyl] propanoate
CID 58814424
[4-[1-(4-methoxyphenyl)cyclobutyl]phenyl] acetate
CID 90310480
[4-[1-[4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 58760893
[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate
CID 89391826
[4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate
CID 153428107

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate?
The IUPAC name of [4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate (CID 139704599) is [4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate.
What is the SMILES notation for [4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate?
The canonical SMILES for [4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate is CC(=O)CC(=O)Oc1ccc(C2(c3ccc(OC(=O)CC(C)=O)cc3)CCCCCC2)cc1.
What is the InChIKey of [4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate?
The InChIKey is USHKFFNEFJNCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O6/c1-19(28)17-25(30)32-23-11-7-21(8-12-23)27(15-5-3-4-6-16-27)22-9-13-24(14-10-22)33-26(31)18-20(2)29/h7-14H,3-6,15-18H2,1-2H3.
What are the key properties of [4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate?
[4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate has a molecular weight of 450.53 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate is sourced from PubChem (CID 139704599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).