6-chloro-N-[(4-fluorophenyl)methyl]-3-hydroxy-2,4-dioxo-1H-naphthalene-1-carboxamide

C18H13ClFNO4 — CID 86580254

IUPAC6-chloro-N-[(4-fluorophenyl)methyl]-3-hydroxy-2,4-dioxo-1H-naphthalene-1-carboxamide
SMILESO=C1c2cc(Cl)ccc2C(C(=O)NCc2ccc(F)cc2)C(=O)C1O
InChIInChI=1S/C18H13ClFNO4/c19-10-3-6-12-13(7-10)15(22)17(24)16(23)14(12)18(25)21-8-9-1-4-11(20)5-2-9/h1-7,14,17,24H,8H2,(H,21,25)
InChIKeyBGZJJFLMMQHJFB-UHFFFAOYSA-N
MW361.76 g/mol
LogP2.01
Rot. Bonds3

About 6-chloro-N-[(4-fluorophenyl)methyl]-3-hydroxy-2,4-dioxo-1H-naphthalene-1-carboxamide

6-chloro-N-[(4-fluorophenyl)methyl]-3-hydroxy-2,4-dioxo-1H-naphthalene-1-carboxamide (PubChem CID 86580254) has the molecular formula C18H13ClFNO4 and a molecular weight of 361.76 g/mol. Its IUPAC name is 6-chloro-N-[(4-fluorophenyl)methyl]-3-hydroxy-2,4-dioxo-1H-naphthalene-1-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4-fluorophenyl)methyl]-3-hydroxy-2,4-dioxo-1H-naphthalene-1-carboxamide
PubChem CID86580254
Molecular FormulaC18H13ClFNO4
Molecular Weight361.76 g/mol
Exact Mass361.05
IUPAC Name6-chloro-N-[(4-fluorophenyl)methyl]-3-hydroxy-2,4-dioxo-1H-naphthalene-1-carboxamide
SMILESO=C1c2cc(Cl)ccc2C(C(=O)NCc2ccc(F)cc2)C(=O)C1O
InChIInChI=1S/C18H13ClFNO4/c19-10-3-6-12-13(7-10)15(22)17(24)16(23)14(12)18(25)21-8-9-1-4-11(20)5-2-9/h1-7,14,17,24H,8H2,(H,21,25)
InChIKeyBGZJJFLMMQHJFB-UHFFFAOYSA-N
XLogP2.01
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-N-[(4-fluorophenyl)methyl]-3-hydroxy-2,4-dioxo-tetralin-1-carboxamide
CID 86580227
7-fluoro-N-[(4-fluorophenyl)methyl]-3-hydroxy-2,4-dioxo-tetralin-1-carboxamide
CID 86580228
5-fluoro-N-[(4-fluorophenyl)methyl]-3-hydroxy-2,4-dioxo-tetralin-1-carboxamide
CID 86580229
N-[(4-fluorophenyl)methyl]-3-hydroxy-2,4-dioxo-6-(trifluoromethyl)tetralin-1-carboxamide
CID 86580256

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4-fluorophenyl)methyl]-3-hydroxy-2,4-dioxo-1H-naphthalene-1-carboxamide?
The IUPAC name of 6-chloro-N-[(4-fluorophenyl)methyl]-3-hydroxy-2,4-dioxo-1H-naphthalene-1-carboxamide (CID 86580254) is 6-chloro-N-[(4-fluorophenyl)methyl]-3-hydroxy-2,4-dioxo-1H-naphthalene-1-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4-fluorophenyl)methyl]-3-hydroxy-2,4-dioxo-1H-naphthalene-1-carboxamide?
The canonical SMILES for 6-chloro-N-[(4-fluorophenyl)methyl]-3-hydroxy-2,4-dioxo-1H-naphthalene-1-carboxamide is O=C1c2cc(Cl)ccc2C(C(=O)NCc2ccc(F)cc2)C(=O)C1O.
What is the InChIKey of 6-chloro-N-[(4-fluorophenyl)methyl]-3-hydroxy-2,4-dioxo-1H-naphthalene-1-carboxamide?
The InChIKey is BGZJJFLMMQHJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO4/c19-10-3-6-12-13(7-10)15(22)17(24)16(23)14(12)18(25)21-8-9-1-4-11(20)5-2-9/h1-7,14,17,24H,8H2,(H,21,25).
What are the key properties of 6-chloro-N-[(4-fluorophenyl)methyl]-3-hydroxy-2,4-dioxo-1H-naphthalene-1-carboxamide?
6-chloro-N-[(4-fluorophenyl)methyl]-3-hydroxy-2,4-dioxo-1H-naphthalene-1-carboxamide has a molecular weight of 361.76 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4-fluorophenyl)methyl]-3-hydroxy-2,4-dioxo-1H-naphthalene-1-carboxamide is sourced from PubChem (CID 86580254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).