ethyl 2-[(4-fluorophenyl)-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)methyl]-4-methyl-3-oxopentanoate

C25H27FO5 — CID 21362660

IUPACethyl 2-[(4-fluorophenyl)-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)methyl]-4-methyl-3-oxopentanoate
SMILESCCOC(=O)C(C(=O)C(C)C)C(c1ccc(F)cc1)C1CCOc2ccccc2C1=O
InChIInChI=1S/C25H27FO5/c1-4-30-25(29)22(23(27)15(2)3)21(16-9-11-17(26)12-10-16)19-13-14-31-20-8-6-5-7-18(20)24(19)28/h5-12,15,19,21-22H,4,13-14H2,1-3H3
InChIKeyJPWOTLPBMVOCTD-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.60
Rot. Bonds7

About ethyl 2-[(4-fluorophenyl)-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)methyl]-4-methyl-3-oxopentanoate

ethyl 2-[(4-fluorophenyl)-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)methyl]-4-methyl-3-oxopentanoate (PubChem CID 21362660) has the molecular formula C25H27FO5 and a molecular weight of 426.48 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)methyl]-4-methyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorophenyl)-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)methyl]-4-methyl-3-oxopentanoate
PubChem CID21362660
Molecular FormulaC25H27FO5
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Nameethyl 2-[(4-fluorophenyl)-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)methyl]-4-methyl-3-oxopentanoate
SMILESCCOC(=O)C(C(=O)C(C)C)C(c1ccc(F)cc1)C1CCOc2ccccc2C1=O
InChIInChI=1S/C25H27FO5/c1-4-30-25(29)22(23(27)15(2)3)21(16-9-11-17(26)12-10-16)19-13-14-31-20-8-6-5-7-18(20)24(19)28/h5-12,15,19,21-22H,4,13-14H2,1-3H3
InChIKeyJPWOTLPBMVOCTD-UHFFFAOYSA-N
XLogP4.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate
CID 82246299
2-amino-N-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
CID 110478824
ethyl 2-acetyl-3-(4-fluorophenyl)butanoate
CID 18370888
3-(2,2-diethoxyacetyl)-2,3-dihydrochromen-4-one
CID 116698642
ethyl 2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoate
CID 115628852
ethyl 2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]propanoate
CID 61498267
diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate
CID 134942824
ethyl 2-fluoro-2-[4-(4-oxo-2,3-dihydrochromen-2-yl)phenyl]acetate
CID 122402840
N-(3,4-dihydro-2H-chromen-4-yl)-2-(4-fluorophenyl)-N-methylacetamide
CID 110751168
(4S)-4-bromo-3,4-dihydro-2H-1-benzoxepin-5-one
CID 51669155
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
ethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate
CID 7065951

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluorophenyl)-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)methyl]-4-methyl-3-oxopentanoate?
The IUPAC name of ethyl 2-[(4-fluorophenyl)-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)methyl]-4-methyl-3-oxopentanoate (CID 21362660) is ethyl 2-[(4-fluorophenyl)-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)methyl]-4-methyl-3-oxopentanoate.
What is the SMILES notation for ethyl 2-[(4-fluorophenyl)-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)methyl]-4-methyl-3-oxopentanoate?
The canonical SMILES for ethyl 2-[(4-fluorophenyl)-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)methyl]-4-methyl-3-oxopentanoate is CCOC(=O)C(C(=O)C(C)C)C(c1ccc(F)cc1)C1CCOc2ccccc2C1=O.
What is the InChIKey of ethyl 2-[(4-fluorophenyl)-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)methyl]-4-methyl-3-oxopentanoate?
The InChIKey is JPWOTLPBMVOCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FO5/c1-4-30-25(29)22(23(27)15(2)3)21(16-9-11-17(26)12-10-16)19-13-14-31-20-8-6-5-7-18(20)24(19)28/h5-12,15,19,21-22H,4,13-14H2,1-3H3.
What are the key properties of ethyl 2-[(4-fluorophenyl)-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)methyl]-4-methyl-3-oxopentanoate?
ethyl 2-[(4-fluorophenyl)-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)methyl]-4-methyl-3-oxopentanoate has a molecular weight of 426.48 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorophenyl)-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)methyl]-4-methyl-3-oxopentanoate is sourced from PubChem (CID 21362660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).