4-[5-(hydrazinecarbonyl)-2,3-dimethoxyphenyl]but-2-ynyl 3-chloro-4-hydroxybenzoate

C20H19ClN2O6 — CID 57073945

IUPAC4-[5-(hydrazinecarbonyl)-2,3-dimethoxyphenyl]but-2-ynyl 3-chloro-4-hydroxybenzoate
SMILESCOc1cc(C(=O)NN)cc(CC#CCOC(=O)c2ccc(O)c(Cl)c2)c1OC
InChIInChI=1S/C20H19ClN2O6/c1-27-17-11-14(19(25)23-22)9-12(18(17)28-2)5-3-4-8-29-20(26)13-6-7-16(24)15(21)10-13/h6-7,9-11,24H,5,8,22H2,1-2H3,(H,23,25)
InChIKeyYJRBOEVISDCVNW-UHFFFAOYSA-N
MW418.83 g/mol
LogP2.07
Rot. Bonds6

About 4-[5-(hydrazinecarbonyl)-2,3-dimethoxyphenyl]but-2-ynyl 3-chloro-4-hydroxybenzoate

4-[5-(hydrazinecarbonyl)-2,3-dimethoxyphenyl]but-2-ynyl 3-chloro-4-hydroxybenzoate (PubChem CID 57073945) has the molecular formula C20H19ClN2O6 and a molecular weight of 418.83 g/mol. Its IUPAC name is 4-[5-(hydrazinecarbonyl)-2,3-dimethoxyphenyl]but-2-ynyl 3-chloro-4-hydroxybenzoate.

Molecular Properties

Compound Name4-[5-(hydrazinecarbonyl)-2,3-dimethoxyphenyl]but-2-ynyl 3-chloro-4-hydroxybenzoate
PubChem CID57073945
Molecular FormulaC20H19ClN2O6
Molecular Weight418.83 g/mol
Exact Mass418.09
IUPAC Name4-[5-(hydrazinecarbonyl)-2,3-dimethoxyphenyl]but-2-ynyl 3-chloro-4-hydroxybenzoate
SMILESCOc1cc(C(=O)NN)cc(CC#CCOC(=O)c2ccc(O)c(Cl)c2)c1OC
InChIInChI=1S/C20H19ClN2O6/c1-27-17-11-14(19(25)23-22)9-12(18(17)28-2)5-3-4-8-29-20(26)13-6-7-16(24)15(21)10-13/h6-7,9-11,24H,5,8,22H2,1-2H3,(H,23,25)
InChIKeyYJRBOEVISDCVNW-UHFFFAOYSA-N
XLogP2.07
TPSA120.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.83
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[5-(hydrazinecarbonyl)-2,3-dimethoxyphenyl]but-2-ynyl 3-chloro-4-hydroxybenzoate with MolForge

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Related Compounds

3-chloro-4-hydroxybenzohydrazide
CID 10954268
3-chloro-4-hydroxy-5-methoxybenzohydrazide
CID 67488577
ethyl 4-[(3-chloro-4,5-dimethoxybenzoyl)amino]benzoate
CID 26253075
methyl 2-chloro-4-(hydrazinecarbonyl)benzoate
CID 67050317
3-(3-chloro-4-hydroxybenzoyl)oxypropyl 3-chloro-4-hydroxybenzoate
CID 139915014
3-chloro-4,5-dimethoxy-N-(2-methoxyethoxy)benzamide
CID 79676765
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
3-chloro-4,5-dimethoxy-N'-(4-methylbenzoyl)benzohydrazide
CID 9475893
(2,6-dichlorophenyl)methyl 3,4-dimethoxybenzoate
CID 925956
3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005
3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
CID 28898022
N-(5-chloro-2-hydroxyphenyl)-3,4,5-trimethoxybenzamide
CID 835945

Frequently Asked Questions

What is the IUPAC name of 4-[5-(hydrazinecarbonyl)-2,3-dimethoxyphenyl]but-2-ynyl 3-chloro-4-hydroxybenzoate?
The IUPAC name of 4-[5-(hydrazinecarbonyl)-2,3-dimethoxyphenyl]but-2-ynyl 3-chloro-4-hydroxybenzoate (CID 57073945) is 4-[5-(hydrazinecarbonyl)-2,3-dimethoxyphenyl]but-2-ynyl 3-chloro-4-hydroxybenzoate.
What is the SMILES notation for 4-[5-(hydrazinecarbonyl)-2,3-dimethoxyphenyl]but-2-ynyl 3-chloro-4-hydroxybenzoate?
The canonical SMILES for 4-[5-(hydrazinecarbonyl)-2,3-dimethoxyphenyl]but-2-ynyl 3-chloro-4-hydroxybenzoate is COc1cc(C(=O)NN)cc(CC#CCOC(=O)c2ccc(O)c(Cl)c2)c1OC.
What is the InChIKey of 4-[5-(hydrazinecarbonyl)-2,3-dimethoxyphenyl]but-2-ynyl 3-chloro-4-hydroxybenzoate?
The InChIKey is YJRBOEVISDCVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O6/c1-27-17-11-14(19(25)23-22)9-12(18(17)28-2)5-3-4-8-29-20(26)13-6-7-16(24)15(21)10-13/h6-7,9-11,24H,5,8,22H2,1-2H3,(H,23,25).
What are the key properties of 4-[5-(hydrazinecarbonyl)-2,3-dimethoxyphenyl]but-2-ynyl 3-chloro-4-hydroxybenzoate?
4-[5-(hydrazinecarbonyl)-2,3-dimethoxyphenyl]but-2-ynyl 3-chloro-4-hydroxybenzoate has a molecular weight of 418.83 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(hydrazinecarbonyl)-2,3-dimethoxyphenyl]but-2-ynyl 3-chloro-4-hydroxybenzoate is sourced from PubChem (CID 57073945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).