3-chloro-N-[[3,4-dimethoxy-5-(2-pyridin-2-ylethenyl)phenyl]methylideneamino]-4-hydroxybenzamide

C23H20ClN3O4 — CID 54009178

IUPAC3-chloro-N-[[3,4-dimethoxy-5-(2-pyridin-2-ylethenyl)phenyl]methylideneamino]-4-hydroxybenzamide
SMILESCOc1cc(C=NNC(=O)c2ccc(O)c(Cl)c2)cc(C=Cc2ccccn2)c1OC
InChIInChI=1S/C23H20ClN3O4/c1-30-21-12-15(14-26-27-23(29)17-7-9-20(28)19(24)13-17)11-16(22(21)31-2)6-8-18-5-3-4-10-25-18/h3-14,28H,1-2H3,(H,27,29)
InChIKeyKRBQQXIXFVUUIT-UHFFFAOYSA-N
MW437.88 g/mol
LogP4.39
Rot. Bonds7

About 3-chloro-N-[[3,4-dimethoxy-5-(2-pyridin-2-ylethenyl)phenyl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[[3,4-dimethoxy-5-(2-pyridin-2-ylethenyl)phenyl]methylideneamino]-4-hydroxybenzamide (PubChem CID 54009178) has the molecular formula C23H20ClN3O4 and a molecular weight of 437.88 g/mol. Its IUPAC name is 3-chloro-N-[[3,4-dimethoxy-5-(2-pyridin-2-ylethenyl)phenyl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[[3,4-dimethoxy-5-(2-pyridin-2-ylethenyl)phenyl]methylideneamino]-4-hydroxybenzamide
PubChem CID54009178
Molecular FormulaC23H20ClN3O4
Molecular Weight437.88 g/mol
Exact Mass437.11
IUPAC Name3-chloro-N-[[3,4-dimethoxy-5-(2-pyridin-2-ylethenyl)phenyl]methylideneamino]-4-hydroxybenzamide
SMILESCOc1cc(C=NNC(=O)c2ccc(O)c(Cl)c2)cc(C=Cc2ccccn2)c1OC
InChIInChI=1S/C23H20ClN3O4/c1-30-21-12-15(14-26-27-23(29)17-7-9-20(28)19(24)13-17)11-16(22(21)31-2)6-8-18-5-3-4-10-25-18/h3-14,28H,1-2H3,(H,27,29)
InChIKeyKRBQQXIXFVUUIT-UHFFFAOYSA-N
XLogP4.39
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-chloro-N-[(E)-[3,4-dimethoxy-5-[(E)-5-phenylpent-1-enyl]phenyl]methylideneamino]-4-hydroxybenzamide
CID 59092114
N-[(E)-[3-[(E)-2-(1-aminocyclohexyl)ethenyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091872
N-[4-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide
CID 155805407
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 900213
3-chloro-N-[[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]-4,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 72514524
N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59092449
N-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl]quinoline-2-carboxamide
CID 59092385
N-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl]quinoline-2-carboxamide
CID 54571447
(E)-2-amino-5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-enoic acid;N-[(E)-[3-[(E)-3-aminoprop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide;N-[(E)-[3-[(E)-3-[benzyl(methyl)amino]prop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 172950944
3,4-dimethoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 5335848
5-[5-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid
CID 72514646
5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid
CID 59092721

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3,4-dimethoxy-5-(2-pyridin-2-ylethenyl)phenyl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[[3,4-dimethoxy-5-(2-pyridin-2-ylethenyl)phenyl]methylideneamino]-4-hydroxybenzamide (CID 54009178) is 3-chloro-N-[[3,4-dimethoxy-5-(2-pyridin-2-ylethenyl)phenyl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[[3,4-dimethoxy-5-(2-pyridin-2-ylethenyl)phenyl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[[3,4-dimethoxy-5-(2-pyridin-2-ylethenyl)phenyl]methylideneamino]-4-hydroxybenzamide is COc1cc(C=NNC(=O)c2ccc(O)c(Cl)c2)cc(C=Cc2ccccn2)c1OC.
What is the InChIKey of 3-chloro-N-[[3,4-dimethoxy-5-(2-pyridin-2-ylethenyl)phenyl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is KRBQQXIXFVUUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4/c1-30-21-12-15(14-26-27-23(29)17-7-9-20(28)19(24)13-17)11-16(22(21)31-2)6-8-18-5-3-4-10-25-18/h3-14,28H,1-2H3,(H,27,29).
What are the key properties of 3-chloro-N-[[3,4-dimethoxy-5-(2-pyridin-2-ylethenyl)phenyl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[[3,4-dimethoxy-5-(2-pyridin-2-ylethenyl)phenyl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 437.88 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3,4-dimethoxy-5-(2-pyridin-2-ylethenyl)phenyl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 54009178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).