5-[5-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid

C21H19ClN2O6 — CID 72514646

IUPAC5-[5-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid
SMILESCOc1cc(C=NNC(=O)c2ccc(O)c(Cl)c2)cc(C#CCCC(=O)O)c1OC
InChIInChI=1S/C21H19ClN2O6/c1-29-18-10-13(9-14(20(18)30-2)5-3-4-6-19(26)27)12-23-24-21(28)15-7-8-17(25)16(22)11-15/h7-12,25H,4,6H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyXBPLPYGHMBLCDB-UHFFFAOYSA-N
MW430.84 g/mol
LogP3.04
Rot. Bonds7

About 5-[5-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid

5-[5-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid (PubChem CID 72514646) has the molecular formula C21H19ClN2O6 and a molecular weight of 430.84 g/mol. Its IUPAC name is 5-[5-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid.

Molecular Properties

Compound Name5-[5-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid
PubChem CID72514646
Molecular FormulaC21H19ClN2O6
Molecular Weight430.84 g/mol
Exact Mass430.09
IUPAC Name5-[5-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid
SMILESCOc1cc(C=NNC(=O)c2ccc(O)c(Cl)c2)cc(C#CCCC(=O)O)c1OC
InChIInChI=1S/C21H19ClN2O6/c1-29-18-10-13(9-14(20(18)30-2)5-3-4-6-19(26)27)12-23-24-21(28)15-7-8-17(25)16(22)11-15/h7-12,25H,4,6H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyXBPLPYGHMBLCDB-UHFFFAOYSA-N
XLogP3.04
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 53.04
H-Bond Donors ≤ 53
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
3-chloro-N-[[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]-4,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 72514524
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
5-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]pent-4-ynoic acid
CID 72514485
N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59092449
3-chloro-N-[(E)-[3,4-dimethoxy-5-[(E)-5-phenylpent-1-enyl]phenyl]methylideneamino]-4-hydroxybenzamide
CID 59092114
3,4-dimethoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 5335848
N-[(E)-[3-[(E)-2-(1-aminocyclohexyl)ethenyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091872
3-chloro-N-[[3,4-dimethoxy-5-(2-pyridin-2-ylethenyl)phenyl]methylideneamino]-4-hydroxybenzamide
CID 54009178
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 900213
3-chloro-N-[(E)-[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide
CID 59092155

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid?
The IUPAC name of 5-[5-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid (CID 72514646) is 5-[5-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid.
What is the SMILES notation for 5-[5-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid?
The canonical SMILES for 5-[5-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid is COc1cc(C=NNC(=O)c2ccc(O)c(Cl)c2)cc(C#CCCC(=O)O)c1OC.
What is the InChIKey of 5-[5-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid?
The InChIKey is XBPLPYGHMBLCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O6/c1-29-18-10-13(9-14(20(18)30-2)5-3-4-6-19(26)27)12-23-24-21(28)15-7-8-17(25)16(22)11-15/h7-12,25H,4,6H2,1-2H3,(H,24,28)(H,26,27).
What are the key properties of 5-[5-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid?
5-[5-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid has a molecular weight of 430.84 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid is sourced from PubChem (CID 72514646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).