2-[[3-(methoxymethoxy)phenyl]-(2-oxocycloheptyl)methyl]cycloheptan-1-one

C23H32O4 — CID 151668925

IUPAC2-[[3-(methoxymethoxy)phenyl]-(2-oxocycloheptyl)methyl]cycloheptan-1-one
SMILESCOCOc1cccc(C(C2CCCCCC2=O)C2CCCCCC2=O)c1
InChIInChI=1S/C23H32O4/c1-26-16-27-18-10-8-9-17(15-18)23(19-11-4-2-6-13-21(19)24)20-12-5-3-7-14-22(20)25/h8-10,15,19-20,23H,2-7,11-14,16H2,1H3
InChIKeyQYCSYEWHJMLJQZ-UHFFFAOYSA-N
MW372.51 g/mol
LogP5.05
Rot. Bonds6

About 2-[[3-(methoxymethoxy)phenyl]-(2-oxocycloheptyl)methyl]cycloheptan-1-one

2-[[3-(methoxymethoxy)phenyl]-(2-oxocycloheptyl)methyl]cycloheptan-1-one (PubChem CID 151668925) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-[[3-(methoxymethoxy)phenyl]-(2-oxocycloheptyl)methyl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[[3-(methoxymethoxy)phenyl]-(2-oxocycloheptyl)methyl]cycloheptan-1-one
PubChem CID151668925
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name2-[[3-(methoxymethoxy)phenyl]-(2-oxocycloheptyl)methyl]cycloheptan-1-one
SMILESCOCOc1cccc(C(C2CCCCCC2=O)C2CCCCCC2=O)c1
InChIInChI=1S/C23H32O4/c1-26-16-27-18-10-8-9-17(15-18)23(19-11-4-2-6-13-21(19)24)20-12-5-3-7-14-22(20)25/h8-10,15,19-20,23H,2-7,11-14,16H2,1H3
InChIKeyQYCSYEWHJMLJQZ-UHFFFAOYSA-N
XLogP5.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one
CID 71422179
(2E)-2-[[3-(methoxymethoxy)phenyl]methylidene]cyclohexan-1-one
CID 22796952
3-[(2-oxocycloheptyl)-phenylmethyl]-1-phenylpiperidin-2-one
CID 14508272
(2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one
CID 12754674
2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one
CID 101057458
(2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one
CID 102034821
N-ethyl-1-[3-(methoxymethoxy)phenyl]ethanamine
CID 65365407
(1R)-1-[3-(cyclopropylmethoxymethoxy)phenyl]ethanamine
CID 106929329
3-amino-3-[3-(methoxymethoxy)phenyl]propanoic acid
CID 53417363
1-[3-(cyclopentylmethoxy)phenyl]ethanamine
CID 61344449
2-(2-oxocyclohexyl)-2-phenylacetic acid
CID 13284199
(2R)-2-[(R)-hydroxy(phenyl)methyl]cyclohexan-1-one
CID 7038954

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methoxymethoxy)phenyl]-(2-oxocycloheptyl)methyl]cycloheptan-1-one?
The IUPAC name of 2-[[3-(methoxymethoxy)phenyl]-(2-oxocycloheptyl)methyl]cycloheptan-1-one (CID 151668925) is 2-[[3-(methoxymethoxy)phenyl]-(2-oxocycloheptyl)methyl]cycloheptan-1-one.
What is the SMILES notation for 2-[[3-(methoxymethoxy)phenyl]-(2-oxocycloheptyl)methyl]cycloheptan-1-one?
The canonical SMILES for 2-[[3-(methoxymethoxy)phenyl]-(2-oxocycloheptyl)methyl]cycloheptan-1-one is COCOc1cccc(C(C2CCCCCC2=O)C2CCCCCC2=O)c1.
What is the InChIKey of 2-[[3-(methoxymethoxy)phenyl]-(2-oxocycloheptyl)methyl]cycloheptan-1-one?
The InChIKey is QYCSYEWHJMLJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O4/c1-26-16-27-18-10-8-9-17(15-18)23(19-11-4-2-6-13-21(19)24)20-12-5-3-7-14-22(20)25/h8-10,15,19-20,23H,2-7,11-14,16H2,1H3.
What are the key properties of 2-[[3-(methoxymethoxy)phenyl]-(2-oxocycloheptyl)methyl]cycloheptan-1-one?
2-[[3-(methoxymethoxy)phenyl]-(2-oxocycloheptyl)methyl]cycloheptan-1-one has a molecular weight of 372.51 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methoxymethoxy)phenyl]-(2-oxocycloheptyl)methyl]cycloheptan-1-one is sourced from PubChem (CID 151668925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).