N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-3-hydroxybenzamide

C19H21ClN2O4 — CID 126380002

IUPACN-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-3-hydroxybenzamide
SMILESCC[C@@H](C)Oc1c(Cl)cc(/C=N/NC(=O)c2cccc(O)c2)cc1OC
InChIInChI=1S/C19H21ClN2O4/c1-4-12(2)26-18-16(20)8-13(9-17(18)25-3)11-21-22-19(24)14-6-5-7-15(23)10-14/h5-12,23H,4H2,1-3H3,(H,22,24)/b21-11+/t12-/m1/s1
InChIKeyKKRBQNIEHSRZSE-KIHMUJGBSA-N
MW376.84 g/mol
LogP4.00
Rot. Bonds7

About N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-3-hydroxybenzamide

N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-3-hydroxybenzamide (PubChem CID 126380002) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-3-hydroxybenzamide
PubChem CID126380002
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC NameN-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-3-hydroxybenzamide
SMILESCC[C@@H](C)Oc1c(Cl)cc(/C=N/NC(=O)c2cccc(O)c2)cc1OC
InChIInChI=1S/C19H21ClN2O4/c1-4-12(2)26-18-16(20)8-13(9-17(18)25-3)11-21-22-19(24)14-6-5-7-15(23)10-14/h5-12,23H,4H2,1-3H3,(H,22,24)/b21-11+/t12-/m1/s1
InChIKeyKKRBQNIEHSRZSE-KIHMUJGBSA-N
XLogP4.00
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide
CID 126381668
N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126196928
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-chlorobenzamide
CID 126384401
N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 3597843
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
CID 41302124
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-hydroxybenzamide
CID 135673817
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 900213
N-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-iodobenzamide
CID 5430843
N-[(Z)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92659125
N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169757
N-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110507222
2-[2-chloro-6-methoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126266876

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-3-hydroxybenzamide?
The IUPAC name of N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-3-hydroxybenzamide (CID 126380002) is N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-3-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-3-hydroxybenzamide?
The canonical SMILES for N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-3-hydroxybenzamide is CC[C@@H](C)Oc1c(Cl)cc(/C=N/NC(=O)c2cccc(O)c2)cc1OC.
What is the InChIKey of N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-3-hydroxybenzamide?
The InChIKey is KKRBQNIEHSRZSE-KIHMUJGBSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-4-12(2)26-18-16(20)8-13(9-17(18)25-3)11-21-22-19(24)14-6-5-7-15(23)10-14/h5-12,23H,4H2,1-3H3,(H,22,24)/b21-11+/t12-/m1/s1.
What are the key properties of N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-3-hydroxybenzamide?
N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-3-hydroxybenzamide has a molecular weight of 376.84 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-3-hydroxybenzamide is sourced from PubChem (CID 126380002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).