1-N,3-N-bis(2-chloro-6-fluoro-4-hydroxyphenyl)-4-methoxybenzene-1,3-dicarboxamide

C21H14Cl2F2N2O5 — CID 141157432

IUPAC1-N,3-N-bis(2-chloro-6-fluoro-4-hydroxyphenyl)-4-methoxybenzene-1,3-dicarboxamide
SMILESCOc1ccc(C(=O)Nc2c(F)cc(O)cc2Cl)cc1C(=O)Nc1c(F)cc(O)cc1Cl
InChIInChI=1S/C21H14Cl2F2N2O5/c1-32-17-3-2-9(20(30)26-18-13(22)5-10(28)7-15(18)24)4-12(17)21(31)27-19-14(23)6-11(29)8-16(19)25/h2-8,28-29H,1H3,(H,26,30)(H,27,31)
InChIKeyNLSSYJMALBVPHX-UHFFFAOYSA-N
MW483.25 g/mol
LogP5.20
Rot. Bonds5

About 1-N,3-N-bis(2-chloro-6-fluoro-4-hydroxyphenyl)-4-methoxybenzene-1,3-dicarboxamide

1-N,3-N-bis(2-chloro-6-fluoro-4-hydroxyphenyl)-4-methoxybenzene-1,3-dicarboxamide (PubChem CID 141157432) has the molecular formula C21H14Cl2F2N2O5 and a molecular weight of 483.25 g/mol. Its IUPAC name is 1-N,3-N-bis(2-chloro-6-fluoro-4-hydroxyphenyl)-4-methoxybenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(2-chloro-6-fluoro-4-hydroxyphenyl)-4-methoxybenzene-1,3-dicarboxamide
PubChem CID141157432
Molecular FormulaC21H14Cl2F2N2O5
Molecular Weight483.25 g/mol
Exact Mass482.02
IUPAC Name1-N,3-N-bis(2-chloro-6-fluoro-4-hydroxyphenyl)-4-methoxybenzene-1,3-dicarboxamide
SMILESCOc1ccc(C(=O)Nc2c(F)cc(O)cc2Cl)cc1C(=O)Nc1c(F)cc(O)cc1Cl
InChIInChI=1S/C21H14Cl2F2N2O5/c1-32-17-3-2-9(20(30)26-18-13(22)5-10(28)7-15(18)24)4-12(17)21(31)27-19-14(23)6-11(29)8-16(19)25/h2-8,28-29H,1H3,(H,26,30)(H,27,31)
InChIKeyNLSSYJMALBVPHX-UHFFFAOYSA-N
XLogP5.20
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.25
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N-bis(2-chloro-6-fluoro-4-nitrosophenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157200
1-N,3-N-bis(2,6-difluoro-4-methoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157110
N-(2-chloro-4-hydroxyphenyl)-4-fluoro-3-methoxybenzamide
CID 81284263
5-chloro-N-(2-chloro-4-hydroxyphenyl)-2-methoxybenzamide
CID 64787348
1-N,3-N-bis(4-bromo-2-fluoro-6-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157150
3-N-(4-chlorophenyl)-4-methoxy-1-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 59265083
N-(2-chloro-4,6-difluorophenyl)-2-fluoro-4-methoxybenzamide
CID 103878387
1-N,3-N-bis(2-fluoro-4-nitrosophenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157229
4-methoxy-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 71608233
1-N,3-N-bis(5-cyano-2-fluorophenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157170
5-amino-N-(2-bromo-6-chloro-4-fluorophenyl)-2-methoxybenzamide
CID 107608763
1-N,3-N-bis(3-fluoro-2-nitrophenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157429

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2-chloro-6-fluoro-4-hydroxyphenyl)-4-methoxybenzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(2-chloro-6-fluoro-4-hydroxyphenyl)-4-methoxybenzene-1,3-dicarboxamide (CID 141157432) is 1-N,3-N-bis(2-chloro-6-fluoro-4-hydroxyphenyl)-4-methoxybenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(2-chloro-6-fluoro-4-hydroxyphenyl)-4-methoxybenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(2-chloro-6-fluoro-4-hydroxyphenyl)-4-methoxybenzene-1,3-dicarboxamide is COc1ccc(C(=O)Nc2c(F)cc(O)cc2Cl)cc1C(=O)Nc1c(F)cc(O)cc1Cl.
What is the InChIKey of 1-N,3-N-bis(2-chloro-6-fluoro-4-hydroxyphenyl)-4-methoxybenzene-1,3-dicarboxamide?
The InChIKey is NLSSYJMALBVPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F2N2O5/c1-32-17-3-2-9(20(30)26-18-13(22)5-10(28)7-15(18)24)4-12(17)21(31)27-19-14(23)6-11(29)8-16(19)25/h2-8,28-29H,1H3,(H,26,30)(H,27,31).
What are the key properties of 1-N,3-N-bis(2-chloro-6-fluoro-4-hydroxyphenyl)-4-methoxybenzene-1,3-dicarboxamide?
1-N,3-N-bis(2-chloro-6-fluoro-4-hydroxyphenyl)-4-methoxybenzene-1,3-dicarboxamide has a molecular weight of 483.25 g/mol, XLogP of 5.20, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2-chloro-6-fluoro-4-hydroxyphenyl)-4-methoxybenzene-1,3-dicarboxamide is sourced from PubChem (CID 141157432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).