2-acetyl-7-[(3-chloro-2-fluorophenyl)methyl]-6-methoxy-4-[(2R)-3-methylbutan-2-yl]-4H-naphthalen-1-one;uranium

C25H25ClFO3U- — CID 149066077

IUPAC2-acetyl-7-[(3-chloro-2-fluorophenyl)methyl]-6-methoxy-4-[(2R)-3-methylbutan-2-yl]-4H-naphthalen-1-one;uranium
SMILES[CH2-][C@H](C(C)C)C1C=C(C(C)=O)C(=O)c2cc(Cc3cccc(Cl)c3F)c(OC)cc21.[U]
InChIInChI=1S/C25H25ClFO3.U/c1-13(2)14(3)18-11-19(15(4)28)25(29)21-10-17(23(30-5)12-20(18)21)9-16-7-6-8-22(26)24(16)27;/h6-8,10-14,18H,3,9H2,1-2,4-5H3;/q-1;/t14-,18?;/m1./s1
InChIKeyQBXMEJXIOQEHOM-BSOSYTQUSA-N
MW665.95 g/mol
LogP5.98
Rot. Bonds6

About 2-acetyl-7-[(3-chloro-2-fluorophenyl)methyl]-6-methoxy-4-[(2R)-3-methylbutan-2-yl]-4H-naphthalen-1-one;uranium

2-acetyl-7-[(3-chloro-2-fluorophenyl)methyl]-6-methoxy-4-[(2R)-3-methylbutan-2-yl]-4H-naphthalen-1-one;uranium (PubChem CID 149066077) has the molecular formula C25H25ClFO3U- and a molecular weight of 665.95 g/mol. Its IUPAC name is 2-acetyl-7-[(3-chloro-2-fluorophenyl)methyl]-6-methoxy-4-[(2R)-3-methylbutan-2-yl]-4H-naphthalen-1-one;uranium.

Molecular Properties

Compound Name2-acetyl-7-[(3-chloro-2-fluorophenyl)methyl]-6-methoxy-4-[(2R)-3-methylbutan-2-yl]-4H-naphthalen-1-one;uranium
PubChem CID149066077
Molecular FormulaC25H25ClFO3U-
Molecular Weight665.95 g/mol
Exact Mass665.20
IUPAC Name2-acetyl-7-[(3-chloro-2-fluorophenyl)methyl]-6-methoxy-4-[(2R)-3-methylbutan-2-yl]-4H-naphthalen-1-one;uranium
SMILES[CH2-][C@H](C(C)C)C1C=C(C(C)=O)C(=O)c2cc(Cc3cccc(Cl)c3F)c(OC)cc21.[U]
InChIInChI=1S/C25H25ClFO3.U/c1-13(2)14(3)18-11-19(15(4)28)25(29)21-10-17(23(30-5)12-20(18)21)9-16-7-6-8-22(26)24(16)27;/h6-8,10-14,18H,3,9H2,1-2,4-5H3;/q-1;/t14-,18?;/m1./s1
InChIKeyQBXMEJXIOQEHOM-BSOSYTQUSA-N
XLogP5.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.95
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

fluoro 7-[(3-chloro-2-fluorophenyl)methyl]-4-(1-hydroxy-3-methylbutan-2-yl)-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate
CID 123579765
7-[(3-chloro-2-fluorophenyl)methyl]-4-[hydroxymethyl(propan-2-yl)amino]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylic acid
CID 86275079
5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 24809695
ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate
CID 161194943
7-[(3-chloro-2-fluorophenyl)methyl]-4-[dihydroxymethyl(hydroxymethyl)amino]-6-methoxy-4H-naphthalen-1-one
CID 118909811
5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 160694766
[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-methoxymethanol
CID 163997876
ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate
CID 24809654
(2E)-1-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione
CID 59551828
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate
CID 161118008
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl chloride;ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]-3-oxobutanoate
CID 159830783
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 5277135

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-7-[(3-chloro-2-fluorophenyl)methyl]-6-methoxy-4-[(2R)-3-methylbutan-2-yl]-4H-naphthalen-1-one;uranium?
The IUPAC name of 2-acetyl-7-[(3-chloro-2-fluorophenyl)methyl]-6-methoxy-4-[(2R)-3-methylbutan-2-yl]-4H-naphthalen-1-one;uranium (CID 149066077) is 2-acetyl-7-[(3-chloro-2-fluorophenyl)methyl]-6-methoxy-4-[(2R)-3-methylbutan-2-yl]-4H-naphthalen-1-one;uranium.
What is the SMILES notation for 2-acetyl-7-[(3-chloro-2-fluorophenyl)methyl]-6-methoxy-4-[(2R)-3-methylbutan-2-yl]-4H-naphthalen-1-one;uranium?
The canonical SMILES for 2-acetyl-7-[(3-chloro-2-fluorophenyl)methyl]-6-methoxy-4-[(2R)-3-methylbutan-2-yl]-4H-naphthalen-1-one;uranium is [CH2-][C@H](C(C)C)C1C=C(C(C)=O)C(=O)c2cc(Cc3cccc(Cl)c3F)c(OC)cc21.[U].
What is the InChIKey of 2-acetyl-7-[(3-chloro-2-fluorophenyl)methyl]-6-methoxy-4-[(2R)-3-methylbutan-2-yl]-4H-naphthalen-1-one;uranium?
The InChIKey is QBXMEJXIOQEHOM-BSOSYTQUSA-N. The full InChI is InChI=1S/C25H25ClFO3.U/c1-13(2)14(3)18-11-19(15(4)28)25(29)21-10-17(23(30-5)12-20(18)21)9-16-7-6-8-22(26)24(16)27;/h6-8,10-14,18H,3,9H2,1-2,4-5H3;/q-1;/t14-,18?;/m1./s1.
What are the key properties of 2-acetyl-7-[(3-chloro-2-fluorophenyl)methyl]-6-methoxy-4-[(2R)-3-methylbutan-2-yl]-4H-naphthalen-1-one;uranium?
2-acetyl-7-[(3-chloro-2-fluorophenyl)methyl]-6-methoxy-4-[(2R)-3-methylbutan-2-yl]-4H-naphthalen-1-one;uranium has a molecular weight of 665.95 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-7-[(3-chloro-2-fluorophenyl)methyl]-6-methoxy-4-[(2R)-3-methylbutan-2-yl]-4H-naphthalen-1-one;uranium is sourced from PubChem (CID 149066077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).