7-[(3-chloro-2-fluorophenyl)methyl]-4-[hydroxymethyl(propan-2-yl)amino]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylic acid

C23H23ClFNO5 — CID 86275079

IUPAC7-[(3-chloro-2-fluorophenyl)methyl]-4-[hydroxymethyl(propan-2-yl)amino]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylic acid
SMILESCOc1cc2c(cc1Cc1cccc(Cl)c1F)C(=O)C(C(=O)O)=CC2N(CO)C(C)C
InChIInChI=1S/C23H23ClFNO5/c1-12(2)26(11-27)19-9-17(23(29)30)22(28)16-8-14(20(31-3)10-15(16)19)7-13-5-4-6-18(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)
InChIKeyJKYDDGKJPQHORD-UHFFFAOYSA-N
MW447.89 g/mol
LogP3.99
Rot. Bonds7

About 7-[(3-chloro-2-fluorophenyl)methyl]-4-[hydroxymethyl(propan-2-yl)amino]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylic acid

7-[(3-chloro-2-fluorophenyl)methyl]-4-[hydroxymethyl(propan-2-yl)amino]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylic acid (PubChem CID 86275079) has the molecular formula C23H23ClFNO5 and a molecular weight of 447.89 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-4-[hydroxymethyl(propan-2-yl)amino]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-4-[hydroxymethyl(propan-2-yl)amino]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylic acid
PubChem CID86275079
Molecular FormulaC23H23ClFNO5
Molecular Weight447.89 g/mol
Exact Mass447.12
IUPAC Name7-[(3-chloro-2-fluorophenyl)methyl]-4-[hydroxymethyl(propan-2-yl)amino]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylic acid
SMILESCOc1cc2c(cc1Cc1cccc(Cl)c1F)C(=O)C(C(=O)O)=CC2N(CO)C(C)C
InChIInChI=1S/C23H23ClFNO5/c1-12(2)26(11-27)19-9-17(23(29)30)22(28)16-8-14(20(31-3)10-15(16)19)7-13-5-4-6-18(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)
InChIKeyJKYDDGKJPQHORD-UHFFFAOYSA-N
XLogP3.99
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

7-[(3-chloro-2-fluorophenyl)methyl]-4-[dihydroxymethyl(hydroxymethyl)amino]-6-methoxy-4H-naphthalen-1-one
CID 118909811
2-acetyl-7-[(3-chloro-2-fluorophenyl)methyl]-6-methoxy-4-[(2R)-3-methylbutan-2-yl]-4H-naphthalen-1-one;uranium
CID 149066077
fluoro 7-[(3-chloro-2-fluorophenyl)methyl]-4-(1-hydroxy-3-methylbutan-2-yl)-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate
CID 123579765
5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 160694766
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
5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 24809695
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-methoxyphenyl]-methoxymethanol
CID 163997876
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 5277135
6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;ethanol;propane
CID 144566342
6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 70807615
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4H-quinoline-3-carboxylic acid
CID 140659908

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-4-[hydroxymethyl(propan-2-yl)amino]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylic acid?
The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-4-[hydroxymethyl(propan-2-yl)amino]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylic acid (CID 86275079) is 7-[(3-chloro-2-fluorophenyl)methyl]-4-[hydroxymethyl(propan-2-yl)amino]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 7-[(3-chloro-2-fluorophenyl)methyl]-4-[hydroxymethyl(propan-2-yl)amino]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylic acid?
The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-4-[hydroxymethyl(propan-2-yl)amino]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylic acid is COc1cc2c(cc1Cc1cccc(Cl)c1F)C(=O)C(C(=O)O)=CC2N(CO)C(C)C.
What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-4-[hydroxymethyl(propan-2-yl)amino]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylic acid?
The InChIKey is JKYDDGKJPQHORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFNO5/c1-12(2)26(11-27)19-9-17(23(29)30)22(28)16-8-14(20(31-3)10-15(16)19)7-13-5-4-6-18(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30).
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-4-[hydroxymethyl(propan-2-yl)amino]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylic acid?
7-[(3-chloro-2-fluorophenyl)methyl]-4-[hydroxymethyl(propan-2-yl)amino]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylic acid has a molecular weight of 447.89 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-fluorophenyl)methyl]-4-[hydroxymethyl(propan-2-yl)amino]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 86275079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).