3-chloro-N-[(E)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-3-methoxy-5-phenylphenyl]methylideneamino]-4-hydroxybenzamide

C30H26Cl3N3O4 — CID 87419237

IUPAC3-chloro-N-[(E)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-3-methoxy-5-phenylphenyl]methylideneamino]-4-hydroxybenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(-c2ccccc2)c1OCCNCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H26Cl3N3O4/c1-39-28-15-20(18-35-36-30(38)22-8-10-27(37)26(33)16-22)13-23(21-5-3-2-4-6-21)29(28)40-12-11-34-17-19-7-9-24(31)25(32)14-19/h2-10,13-16,18,34,37H,11-12,17H2,1H3,(H,36,38)/b35-18+
InChIKeyGEBNXUDTKOZOKC-MWBNBJEGSA-N
MW598.91 g/mol
LogP6.96
Rot. Bonds11

About 3-chloro-N-[(E)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-3-methoxy-5-phenylphenyl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[(E)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-3-methoxy-5-phenylphenyl]methylideneamino]-4-hydroxybenzamide (PubChem CID 87419237) has the molecular formula C30H26Cl3N3O4 and a molecular weight of 598.91 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-3-methoxy-5-phenylphenyl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-3-methoxy-5-phenylphenyl]methylideneamino]-4-hydroxybenzamide
PubChem CID87419237
Molecular FormulaC30H26Cl3N3O4
Molecular Weight598.91 g/mol
Exact Mass597.10
IUPAC Name3-chloro-N-[(E)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-3-methoxy-5-phenylphenyl]methylideneamino]-4-hydroxybenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(-c2ccccc2)c1OCCNCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H26Cl3N3O4/c1-39-28-15-20(18-35-36-30(38)22-8-10-27(37)26(33)16-22)13-23(21-5-3-2-4-6-21)29(28)40-12-11-34-17-19-7-9-24(31)25(32)14-19/h2-10,13-16,18,34,37H,11-12,17H2,1H3,(H,36,38)/b35-18+
InChIKeyGEBNXUDTKOZOKC-MWBNBJEGSA-N
XLogP6.96
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.91
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 91580492
3-chloro-4-hydroxy-N-[(Z)-[3-methyl-5-phenyl-4-[2-(2-thiophen-2-ylethylamino)ethoxy]phenyl]methylideneamino]benzamide
CID 90855467
3-chloro-N-[(Z)-[3,5-dimethyl-4-[2-[(4-propan-2-ylphenyl)methylamino]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide
CID 90718602
3-chloro-N-[(Z)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-2-methylphenyl]methylideneamino]-4-hydroxybenzamide
CID 90971388
N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59092449
3-chloro-N-[[3,4-dimethoxy-5-(2-pyridin-2-ylethenyl)phenyl]methylideneamino]-4-hydroxybenzamide
CID 54009178
N-[(E)-[4-[2-[[4-(aminomethyl)phenyl]methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091758
N-[(Z)-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methyl-5-phenylphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 90697788
3-chloro-N-[(E)-[3,4-dimethoxy-5-[(E)-5-phenylpent-1-enyl]phenyl]methylideneamino]-4-hydroxybenzamide
CID 59092114
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide
CID 3944391
N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5021305
3-chloro-N-[[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]-4,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 72514524

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-3-methoxy-5-phenylphenyl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[(E)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-3-methoxy-5-phenylphenyl]methylideneamino]-4-hydroxybenzamide (CID 87419237) is 3-chloro-N-[(E)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-3-methoxy-5-phenylphenyl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[(E)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-3-methoxy-5-phenylphenyl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[(E)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-3-methoxy-5-phenylphenyl]methylideneamino]-4-hydroxybenzamide is COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(-c2ccccc2)c1OCCNCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(E)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-3-methoxy-5-phenylphenyl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is GEBNXUDTKOZOKC-MWBNBJEGSA-N. The full InChI is InChI=1S/C30H26Cl3N3O4/c1-39-28-15-20(18-35-36-30(38)22-8-10-27(37)26(33)16-22)13-23(21-5-3-2-4-6-21)29(28)40-12-11-34-17-19-7-9-24(31)25(32)14-19/h2-10,13-16,18,34,37H,11-12,17H2,1H3,(H,36,38)/b35-18+.
What are the key properties of 3-chloro-N-[(E)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-3-methoxy-5-phenylphenyl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[(E)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-3-methoxy-5-phenylphenyl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 598.91 g/mol, XLogP of 6.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[4-[2-[(3,4-dichlorophenyl)methylamino]ethoxy]-3-methoxy-5-phenylphenyl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 87419237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).