fluoro 7-[(3-chloro-2-fluorophenyl)methyl]-4-(1-hydroxy-3-methylbutan-2-yl)-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate

C24H23ClF2O5 — CID 123579765

IUPACfluoro 7-[(3-chloro-2-fluorophenyl)methyl]-4-(1-hydroxy-3-methylbutan-2-yl)-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate
SMILESCOc1cc2c(cc1Cc1cccc(Cl)c1F)C(=O)C(C(=O)OF)=CC2C(CO)C(C)C
InChIInChI=1S/C24H23ClF2O5/c1-12(2)19(11-28)15-9-18(24(30)32-27)23(29)17-8-14(21(31-3)10-16(15)17)7-13-5-4-6-20(25)22(13)26/h4-6,8-10,12,15,19,28H,7,11H2,1-3H3
InChIKeyMKQXLDVSOHPXDV-UHFFFAOYSA-N
MW464.89 g/mol
LogP4.98
Rot. Bonds7

About fluoro 7-[(3-chloro-2-fluorophenyl)methyl]-4-(1-hydroxy-3-methylbutan-2-yl)-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate

fluoro 7-[(3-chloro-2-fluorophenyl)methyl]-4-(1-hydroxy-3-methylbutan-2-yl)-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate (PubChem CID 123579765) has the molecular formula C24H23ClF2O5 and a molecular weight of 464.89 g/mol. Its IUPAC name is fluoro 7-[(3-chloro-2-fluorophenyl)methyl]-4-(1-hydroxy-3-methylbutan-2-yl)-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namefluoro 7-[(3-chloro-2-fluorophenyl)methyl]-4-(1-hydroxy-3-methylbutan-2-yl)-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate
PubChem CID123579765
Molecular FormulaC24H23ClF2O5
Molecular Weight464.89 g/mol
Exact Mass464.12
IUPAC Namefluoro 7-[(3-chloro-2-fluorophenyl)methyl]-4-(1-hydroxy-3-methylbutan-2-yl)-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate
SMILESCOc1cc2c(cc1Cc1cccc(Cl)c1F)C(=O)C(C(=O)OF)=CC2C(CO)C(C)C
InChIInChI=1S/C24H23ClF2O5/c1-12(2)19(11-28)15-9-18(24(30)32-27)23(29)17-8-14(21(31-3)10-16(15)17)7-13-5-4-6-20(25)22(13)26/h4-6,8-10,12,15,19,28H,7,11H2,1-3H3
InChIKeyMKQXLDVSOHPXDV-UHFFFAOYSA-N
XLogP4.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-7-[(3-chloro-2-fluorophenyl)methyl]-6-methoxy-4-[(2R)-3-methylbutan-2-yl]-4H-naphthalen-1-one;uranium
CID 149066077
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-[hydroxymethyl(propan-2-yl)amino]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylic acid
CID 86275079
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-dimethoxybenzoyl chloride
CID 24809695
5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 160694766
(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-methoxyphenyl]-methoxymethanol
CID 163997876
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4H-quinoline-3-carboxylic acid
CID 140659908
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 5277135
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate
CID 161118008
ethyl (5S)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-5-(hydroxymethyl)-6-methylhept-2-enoate
CID 91258947

Frequently Asked Questions

What is the IUPAC name of fluoro 7-[(3-chloro-2-fluorophenyl)methyl]-4-(1-hydroxy-3-methylbutan-2-yl)-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate?
The IUPAC name of fluoro 7-[(3-chloro-2-fluorophenyl)methyl]-4-(1-hydroxy-3-methylbutan-2-yl)-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate (CID 123579765) is fluoro 7-[(3-chloro-2-fluorophenyl)methyl]-4-(1-hydroxy-3-methylbutan-2-yl)-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate.
What is the SMILES notation for fluoro 7-[(3-chloro-2-fluorophenyl)methyl]-4-(1-hydroxy-3-methylbutan-2-yl)-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate?
The canonical SMILES for fluoro 7-[(3-chloro-2-fluorophenyl)methyl]-4-(1-hydroxy-3-methylbutan-2-yl)-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate is COc1cc2c(cc1Cc1cccc(Cl)c1F)C(=O)C(C(=O)OF)=CC2C(CO)C(C)C.
What is the InChIKey of fluoro 7-[(3-chloro-2-fluorophenyl)methyl]-4-(1-hydroxy-3-methylbutan-2-yl)-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate?
The InChIKey is MKQXLDVSOHPXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2O5/c1-12(2)19(11-28)15-9-18(24(30)32-27)23(29)17-8-14(21(31-3)10-16(15)17)7-13-5-4-6-20(25)22(13)26/h4-6,8-10,12,15,19,28H,7,11H2,1-3H3.
What are the key properties of fluoro 7-[(3-chloro-2-fluorophenyl)methyl]-4-(1-hydroxy-3-methylbutan-2-yl)-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate?
fluoro 7-[(3-chloro-2-fluorophenyl)methyl]-4-(1-hydroxy-3-methylbutan-2-yl)-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate has a molecular weight of 464.89 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 7-[(3-chloro-2-fluorophenyl)methyl]-4-(1-hydroxy-3-methylbutan-2-yl)-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate is sourced from PubChem (CID 123579765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).