3-chloro-N-[[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]-4,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide

C25H19Cl3N2O5 — CID 72514524

IUPAC3-chloro-N-[[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]-4,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide
SMILESCOc1cc(C=NNC(=O)c2ccc(O)c(Cl)c2)cc(C#CCOc2c(Cl)cccc2Cl)c1OC
InChIInChI=1S/C25H19Cl3N2O5/c1-33-22-12-15(14-29-30-25(32)17-8-9-21(31)20(28)13-17)11-16(23(22)34-2)5-4-10-35-24-18(26)6-3-7-19(24)27/h3,6-9,11-14,31H,10H2,1-2H3,(H,30,32)
InChIKeyBJAGTWAIOWLVOH-UHFFFAOYSA-N
MW533.80 g/mol
LogP5.56
Rot. Bonds7

About 3-chloro-N-[[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]-4,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]-4,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide (PubChem CID 72514524) has the molecular formula C25H19Cl3N2O5 and a molecular weight of 533.80 g/mol. Its IUPAC name is 3-chloro-N-[[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]-4,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]-4,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide
PubChem CID72514524
Molecular FormulaC25H19Cl3N2O5
Molecular Weight533.80 g/mol
Exact Mass532.04
IUPAC Name3-chloro-N-[[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]-4,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide
SMILESCOc1cc(C=NNC(=O)c2ccc(O)c(Cl)c2)cc(C#CCOc2c(Cl)cccc2Cl)c1OC
InChIInChI=1S/C25H19Cl3N2O5/c1-33-22-12-15(14-29-30-25(32)17-8-9-21(31)20(28)13-17)11-16(23(22)34-2)5-4-10-35-24-18(26)6-3-7-19(24)27/h3,6-9,11-14,31H,10H2,1-2H3,(H,30,32)
InChIKeyBJAGTWAIOWLVOH-UHFFFAOYSA-N
XLogP5.56
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.80
LogP ≤ 55.56
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid
CID 59092721
5-[5-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid
CID 72514646
3-chloro-N-[(E)-[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide
CID 59092155
N-[(E)-[3-[2-(1-aminocyclohexyl)ethynyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59092457
N-[[3-[2-(1-aminocyclohexyl)ethynyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 72514439
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
3,4-dimethoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 5335848
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-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126332232
N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126327184

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]-4,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]-4,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide (CID 72514524) is 3-chloro-N-[[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]-4,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]-4,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]-4,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide is COc1cc(C=NNC(=O)c2ccc(O)c(Cl)c2)cc(C#CCOc2c(Cl)cccc2Cl)c1OC.
What is the InChIKey of 3-chloro-N-[[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]-4,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is BJAGTWAIOWLVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl3N2O5/c1-33-22-12-15(14-29-30-25(32)17-8-9-21(31)20(28)13-17)11-16(23(22)34-2)5-4-10-35-24-18(26)6-3-7-19(24)27/h3,6-9,11-14,31H,10H2,1-2H3,(H,30,32).
What are the key properties of 3-chloro-N-[[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]-4,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]-4,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 533.80 g/mol, XLogP of 5.56, 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-[3-(2,6-dichlorophenoxy)prop-1-ynyl]-4,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 72514524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).