methyl 4-oxo-2-[(4-phenanthren-9-ylphenyl)methyl]pentanoate

C27H24O3 — CID 58560275

IUPACmethyl 4-oxo-2-[(4-phenanthren-9-ylphenyl)methyl]pentanoate
SMILESCOC(=O)C(CC(C)=O)Cc1ccc(-c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C27H24O3/c1-18(28)15-22(27(29)30-2)16-19-11-13-20(14-12-19)26-17-21-7-3-4-8-23(21)24-9-5-6-10-25(24)26/h3-14,17,22H,15-16H2,1-2H3
InChIKeyWRKPLZYJSOUUFI-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.97
Rot. Bonds6

About methyl 4-oxo-2-[(4-phenanthren-9-ylphenyl)methyl]pentanoate

methyl 4-oxo-2-[(4-phenanthren-9-ylphenyl)methyl]pentanoate (PubChem CID 58560275) has the molecular formula C27H24O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 4-oxo-2-[(4-phenanthren-9-ylphenyl)methyl]pentanoate.

Molecular Properties

Compound Namemethyl 4-oxo-2-[(4-phenanthren-9-ylphenyl)methyl]pentanoate
PubChem CID58560275
Molecular FormulaC27H24O3
Molecular Weight396.49 g/mol
Exact Mass396.17
IUPAC Namemethyl 4-oxo-2-[(4-phenanthren-9-ylphenyl)methyl]pentanoate
SMILESCOC(=O)C(CC(C)=O)Cc1ccc(-c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C27H24O3/c1-18(28)15-22(27(29)30-2)16-19-11-13-20(14-12-19)26-17-21-7-3-4-8-23(21)24-9-5-6-10-25(24)26/h3-14,17,22H,15-16H2,1-2H3
InChIKeyWRKPLZYJSOUUFI-UHFFFAOYSA-N
XLogP5.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-iodophenyl)methyl]-4-oxopentanoate
CID 58560555
methyl 4-oxo-2-[(4-trimethylstannylphenyl)methyl]pentanoate
CID 58560479
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phenanthren-9-ylphenyl)propanoyl]amino]-6-aminohexanoyl]amino]pent-4-enoate;hydrochloride
CID 11983535
methyl 4-oxo-2-(2-phenylethyl)pentanoate
CID 100937736
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
methyl 2-benzyl-4-oxobutanoate
CID 10608348
(3S)-4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoate
CID 7168133
methyl 2-amino-3-[4-(2-chlorophenyl)phenyl]propanoate
CID 90923119
benzyl 2,3,4,5-tetraoxo-11-[(4-phenanthren-9-ylphenyl)methyl]tetradecanoate
CID 141151354
3-benzylhexane-2,5-dione
CID 58379257
methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate
CID 43148192
1-(4-methoxyphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene
CID 59391261

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-[(4-phenanthren-9-ylphenyl)methyl]pentanoate?
The IUPAC name of methyl 4-oxo-2-[(4-phenanthren-9-ylphenyl)methyl]pentanoate (CID 58560275) is methyl 4-oxo-2-[(4-phenanthren-9-ylphenyl)methyl]pentanoate.
What is the SMILES notation for methyl 4-oxo-2-[(4-phenanthren-9-ylphenyl)methyl]pentanoate?
The canonical SMILES for methyl 4-oxo-2-[(4-phenanthren-9-ylphenyl)methyl]pentanoate is COC(=O)C(CC(C)=O)Cc1ccc(-c2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of methyl 4-oxo-2-[(4-phenanthren-9-ylphenyl)methyl]pentanoate?
The InChIKey is WRKPLZYJSOUUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O3/c1-18(28)15-22(27(29)30-2)16-19-11-13-20(14-12-19)26-17-21-7-3-4-8-23(21)24-9-5-6-10-25(24)26/h3-14,17,22H,15-16H2,1-2H3.
What are the key properties of methyl 4-oxo-2-[(4-phenanthren-9-ylphenyl)methyl]pentanoate?
methyl 4-oxo-2-[(4-phenanthren-9-ylphenyl)methyl]pentanoate has a molecular weight of 396.49 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2-[(4-phenanthren-9-ylphenyl)methyl]pentanoate is sourced from PubChem (CID 58560275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).