2,3,4,5,6-pentafluoro-N-[5-hydroxy-4-[[(2Z)-2-hydroxyimino-2-(4-methylphenyl)acetyl]amino]-2-(4-methoxyphenoxy)phenyl]benzamide

C29H20F5N3O6 — CID 20618157

IUPAC2,3,4,5,6-pentafluoro-N-[5-hydroxy-4-[[(2Z)-2-hydroxyimino-2-(4-methylphenyl)acetyl]amino]-2-(4-methoxyphenoxy)phenyl]benzamide
SMILESCOc1ccc(Oc2cc(NC(=O)/C(=N\O)c3ccc(C)cc3)c(O)cc2NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C29H20F5N3O6/c1-13-3-5-14(6-4-13)27(37-41)29(40)35-17-12-20(43-16-9-7-15(42-2)8-10-16)18(11-19(17)38)36-28(39)21-22(30)24(32)26(34)25(33)23(21)31/h3-12,38,41H,1-2H3,(H,35,40)(H,36,39)/b37-27-
InChIKeyJMKMSVXWFZRDQV-QOSQFQCFSA-N
MW601.48 g/mol
LogP6.27
Rot. Bonds8

About 2,3,4,5,6-pentafluoro-N-[5-hydroxy-4-[[(2Z)-2-hydroxyimino-2-(4-methylphenyl)acetyl]amino]-2-(4-methoxyphenoxy)phenyl]benzamide

2,3,4,5,6-pentafluoro-N-[5-hydroxy-4-[[(2Z)-2-hydroxyimino-2-(4-methylphenyl)acetyl]amino]-2-(4-methoxyphenoxy)phenyl]benzamide (PubChem CID 20618157) has the molecular formula C29H20F5N3O6 and a molecular weight of 601.48 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[5-hydroxy-4-[[(2Z)-2-hydroxyimino-2-(4-methylphenyl)acetyl]amino]-2-(4-methoxyphenoxy)phenyl]benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[5-hydroxy-4-[[(2Z)-2-hydroxyimino-2-(4-methylphenyl)acetyl]amino]-2-(4-methoxyphenoxy)phenyl]benzamide
PubChem CID20618157
Molecular FormulaC29H20F5N3O6
Molecular Weight601.48 g/mol
Exact Mass601.13
IUPAC Name2,3,4,5,6-pentafluoro-N-[5-hydroxy-4-[[(2Z)-2-hydroxyimino-2-(4-methylphenyl)acetyl]amino]-2-(4-methoxyphenoxy)phenyl]benzamide
SMILESCOc1ccc(Oc2cc(NC(=O)/C(=N\O)c3ccc(C)cc3)c(O)cc2NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C29H20F5N3O6/c1-13-3-5-14(6-4-13)27(37-41)29(40)35-17-12-20(43-16-9-7-15(42-2)8-10-16)18(11-19(17)38)36-28(39)21-22(30)24(32)26(34)25(33)23(21)31/h3-12,38,41H,1-2H3,(H,35,40)(H,36,39)/b37-27-
InChIKeyJMKMSVXWFZRDQV-QOSQFQCFSA-N
XLogP6.27
TPSA129.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.48
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Analyze 2,3,4,5,6-pentafluoro-N-[5-hydroxy-4-[[(2Z)-2-hydroxyimino-2-(4-methylphenyl)acetyl]amino]-2-(4-methoxyphenoxy)phenyl]benzamide with MolForge

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Related Compounds

N-[2-hydroxy-5-(4-methoxyphenoxy)-4-[1-(4-methylphenyl)sulfonylethylamino]phenyl]-4-methylbenzamide
CID 22950650
N-[2-hydroxy-5-(4-methoxyphenoxy)-4-[2-(4-methylphenyl)sulfonylpentanoylamino]phenyl]-4-methylbenzamide
CID 22886532
4-methoxy-N-(2-methoxy-5-methylphenyl)benzamide
CID 2302629
2,3,5,6-tetrafluoro-1-N,4-N-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 1014494
[4-(4-methoxyphenoxy)phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone;vanadium
CID 157190670
N-(4-methoxyphenyl)-4-(4-methylphenoxy)benzamide
CID 16651033
N-(2,4-dihydroxyphenyl)-4-methoxybenzamide
CID 141075428
3-amino-N-(2-hydroxy-5-methylphenyl)-4-methoxybenzamide
CID 110486424
N-(2-fluoro-5-methylphenyl)-2,4-dimethoxybenzamide
CID 16546475
[4-[4-[4-[4-[4-[4-[4-(4-methoxyphenoxy)benzoyl]phenoxy]phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 20643575
2-(difluoromethyl)-N-[2-(4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide
CID 56553741
methane;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 161368875

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[5-hydroxy-4-[[(2Z)-2-hydroxyimino-2-(4-methylphenyl)acetyl]amino]-2-(4-methoxyphenoxy)phenyl]benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[5-hydroxy-4-[[(2Z)-2-hydroxyimino-2-(4-methylphenyl)acetyl]amino]-2-(4-methoxyphenoxy)phenyl]benzamide (CID 20618157) is 2,3,4,5,6-pentafluoro-N-[5-hydroxy-4-[[(2Z)-2-hydroxyimino-2-(4-methylphenyl)acetyl]amino]-2-(4-methoxyphenoxy)phenyl]benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[5-hydroxy-4-[[(2Z)-2-hydroxyimino-2-(4-methylphenyl)acetyl]amino]-2-(4-methoxyphenoxy)phenyl]benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[5-hydroxy-4-[[(2Z)-2-hydroxyimino-2-(4-methylphenyl)acetyl]amino]-2-(4-methoxyphenoxy)phenyl]benzamide is COc1ccc(Oc2cc(NC(=O)/C(=N\O)c3ccc(C)cc3)c(O)cc2NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[5-hydroxy-4-[[(2Z)-2-hydroxyimino-2-(4-methylphenyl)acetyl]amino]-2-(4-methoxyphenoxy)phenyl]benzamide?
The InChIKey is JMKMSVXWFZRDQV-QOSQFQCFSA-N. The full InChI is InChI=1S/C29H20F5N3O6/c1-13-3-5-14(6-4-13)27(37-41)29(40)35-17-12-20(43-16-9-7-15(42-2)8-10-16)18(11-19(17)38)36-28(39)21-22(30)24(32)26(34)25(33)23(21)31/h3-12,38,41H,1-2H3,(H,35,40)(H,36,39)/b37-27-.
What are the key properties of 2,3,4,5,6-pentafluoro-N-[5-hydroxy-4-[[(2Z)-2-hydroxyimino-2-(4-methylphenyl)acetyl]amino]-2-(4-methoxyphenoxy)phenyl]benzamide?
2,3,4,5,6-pentafluoro-N-[5-hydroxy-4-[[(2Z)-2-hydroxyimino-2-(4-methylphenyl)acetyl]amino]-2-(4-methoxyphenoxy)phenyl]benzamide has a molecular weight of 601.48 g/mol, XLogP of 6.27, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[5-hydroxy-4-[[(2Z)-2-hydroxyimino-2-(4-methylphenyl)acetyl]amino]-2-(4-methoxyphenoxy)phenyl]benzamide is sourced from PubChem (CID 20618157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).