methyl 4-[(4-pyridin-1-ium-3-yloxyphenyl)carbamoyloxy]benzoate chloride

C20H17ClN2O5 — CID 110188422

IUPACmethyl 4-[(4-pyridin-1-ium-3-yloxyphenyl)carbamoyloxy]benzoate chloride
SMILESCOC(=O)c1ccc(OC(=O)Nc2ccc(Oc3ccc[nH+]c3)cc2)cc1.[Cl-]
InChIInChI=1S/C20H16N2O5.ClH/c1-25-19(23)14-4-8-17(9-5-14)27-20(24)22-15-6-10-16(11-7-15)26-18-3-2-12-21-13-18;/h2-13H,1H3,(H,22,24);1H
InChIKeyHYEVENYGWXCWCS-UHFFFAOYSA-N
MW400.82 g/mol
LogP0.69
Rot. Bonds5

About methyl 4-[(4-pyridin-1-ium-3-yloxyphenyl)carbamoyloxy]benzoate chloride

methyl 4-[(4-pyridin-1-ium-3-yloxyphenyl)carbamoyloxy]benzoate chloride (PubChem CID 110188422) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is methyl 4-[(4-pyridin-1-ium-3-yloxyphenyl)carbamoyloxy]benzoate chloride.

Molecular Properties

Compound Namemethyl 4-[(4-pyridin-1-ium-3-yloxyphenyl)carbamoyloxy]benzoate chloride
PubChem CID110188422
Molecular FormulaC20H17ClN2O5
Molecular Weight400.82 g/mol
Exact Mass400.08
IUPAC Namemethyl 4-[(4-pyridin-1-ium-3-yloxyphenyl)carbamoyloxy]benzoate chloride
SMILESCOC(=O)c1ccc(OC(=O)Nc2ccc(Oc3ccc[nH+]c3)cc2)cc1.[Cl-]
InChIInChI=1S/C20H16N2O5.ClH/c1-25-19(23)14-4-8-17(9-5-14)27-20(24)22-15-6-10-16(11-7-15)26-18-3-2-12-21-13-18;/h2-13H,1H3,(H,22,24);1H
InChIKeyHYEVENYGWXCWCS-UHFFFAOYSA-N
XLogP0.69
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl N-[4-(6-methylpyridin-1-ium-3-yl)oxyphenyl]carbamate chloride
CID 110188496
methyl 4-[[2-oxo-2-(4-phenoxyanilino)acetyl]amino]benzoate
CID 44999634
(4-methoxycarbonylphenyl) 4-phenoxybenzoate
CID 2677999
(4-methoxyphenyl) N-(4-pyridin-3-yloxyphenyl)carbamate
CID 110188525
phenyl 4-(methoxycarbonylamino)benzoate
CID 17123939
(4-methoxycarbonylphenyl) 4-acetamidobenzoate
CID 7761360
methyl 4-[[4-(phenoxycarbonylamino)phenyl]sulfonylmethyl]benzoate
CID 130466969
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
methyl 4-[4-(4-hydroxyphenoxy)phenoxy]benzoate
CID 10314933
phenyl N-(4-carbamoylphenyl)carbamate
CID 60631229
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-pyridin-1-ium-3-yloxyphenyl)carbamoyloxy]benzoate chloride?
The IUPAC name of methyl 4-[(4-pyridin-1-ium-3-yloxyphenyl)carbamoyloxy]benzoate chloride (CID 110188422) is methyl 4-[(4-pyridin-1-ium-3-yloxyphenyl)carbamoyloxy]benzoate chloride.
What is the SMILES notation for methyl 4-[(4-pyridin-1-ium-3-yloxyphenyl)carbamoyloxy]benzoate chloride?
The canonical SMILES for methyl 4-[(4-pyridin-1-ium-3-yloxyphenyl)carbamoyloxy]benzoate chloride is COC(=O)c1ccc(OC(=O)Nc2ccc(Oc3ccc[nH+]c3)cc2)cc1.[Cl-].
What is the InChIKey of methyl 4-[(4-pyridin-1-ium-3-yloxyphenyl)carbamoyloxy]benzoate chloride?
The InChIKey is HYEVENYGWXCWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5.ClH/c1-25-19(23)14-4-8-17(9-5-14)27-20(24)22-15-6-10-16(11-7-15)26-18-3-2-12-21-13-18;/h2-13H,1H3,(H,22,24);1H.
What are the key properties of methyl 4-[(4-pyridin-1-ium-3-yloxyphenyl)carbamoyloxy]benzoate chloride?
methyl 4-[(4-pyridin-1-ium-3-yloxyphenyl)carbamoyloxy]benzoate chloride has a molecular weight of 400.82 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-pyridin-1-ium-3-yloxyphenyl)carbamoyloxy]benzoate chloride is sourced from PubChem (CID 110188422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).