(4-hydroxy-6-methoxyoxan-2-yl)methyl 4-benzamido-3-chloro-5-methoxybenzoate

C22H24ClNO7 — CID 142600501

IUPAC(4-hydroxy-6-methoxyoxan-2-yl)methyl 4-benzamido-3-chloro-5-methoxybenzoate
SMILESCOc1cc(C(=O)OCC2CC(O)CC(OC)O2)cc(Cl)c1NC(=O)c1ccccc1
InChIInChI=1S/C22H24ClNO7/c1-28-18-9-14(22(27)30-12-16-10-15(25)11-19(29-2)31-16)8-17(23)20(18)24-21(26)13-6-4-3-5-7-13/h3-9,15-16,19,25H,10-12H2,1-2H3,(H,24,26)
InChIKeyNXUYZKRTQRQGRO-UHFFFAOYSA-N
MW449.89 g/mol
LogP3.27
Rot. Bonds7

About (4-hydroxy-6-methoxyoxan-2-yl)methyl 4-benzamido-3-chloro-5-methoxybenzoate

(4-hydroxy-6-methoxyoxan-2-yl)methyl 4-benzamido-3-chloro-5-methoxybenzoate (PubChem CID 142600501) has the molecular formula C22H24ClNO7 and a molecular weight of 449.89 g/mol. Its IUPAC name is (4-hydroxy-6-methoxyoxan-2-yl)methyl 4-benzamido-3-chloro-5-methoxybenzoate.

Molecular Properties

Compound Name(4-hydroxy-6-methoxyoxan-2-yl)methyl 4-benzamido-3-chloro-5-methoxybenzoate
PubChem CID142600501
Molecular FormulaC22H24ClNO7
Molecular Weight449.89 g/mol
Exact Mass449.12
IUPAC Name(4-hydroxy-6-methoxyoxan-2-yl)methyl 4-benzamido-3-chloro-5-methoxybenzoate
SMILESCOc1cc(C(=O)OCC2CC(O)CC(OC)O2)cc(Cl)c1NC(=O)c1ccccc1
InChIInChI=1S/C22H24ClNO7/c1-28-18-9-14(22(27)30-12-16-10-15(25)11-19(29-2)31-16)8-17(23)20(18)24-21(26)13-6-4-3-5-7-13/h3-9,15-16,19,25H,10-12H2,1-2H3,(H,24,26)
InChIKeyNXUYZKRTQRQGRO-UHFFFAOYSA-N
XLogP3.27
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4-hydroxy-6-methoxyoxan-2-yl)methyl 4-benzamido-3-chloro-5-methoxybenzoate with MolForge

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Related Compounds

(4-hydroxy-6-methoxyoxan-2-yl)methyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 142600396
[(2S,4R,6S)-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 10339119
[(2S,4R,5S)-4-hydroxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate
CID 70223432
N-(5-chloro-2,4-dimethoxyphenyl)benzamide
CID 835257
[(2R,4S,6S)-4-chloro-6-phenyloxan-2-yl]methyl benzoate
CID 102148599
[(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate
CID 11242511
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253702
N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
CID 1053126
N-(4-amino-2-chloro-6-methoxyphenyl)-4-iodobenzamide
CID 100828565
3,5-dichloro-4-[[4-methoxy-3-(oxolan-3-yloxy)benzoyl]amino]benzamide
CID 23204628
ethyl 3,5-dichloro-4-[(4-cyclopentyloxy-5-methoxypyridine-2-carbonyl)amino]benzoate
CID 22145804
[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 3,4,5-trimethoxybenzoate
CID 1256400

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-6-methoxyoxan-2-yl)methyl 4-benzamido-3-chloro-5-methoxybenzoate?
The IUPAC name of (4-hydroxy-6-methoxyoxan-2-yl)methyl 4-benzamido-3-chloro-5-methoxybenzoate (CID 142600501) is (4-hydroxy-6-methoxyoxan-2-yl)methyl 4-benzamido-3-chloro-5-methoxybenzoate.
What is the SMILES notation for (4-hydroxy-6-methoxyoxan-2-yl)methyl 4-benzamido-3-chloro-5-methoxybenzoate?
The canonical SMILES for (4-hydroxy-6-methoxyoxan-2-yl)methyl 4-benzamido-3-chloro-5-methoxybenzoate is COc1cc(C(=O)OCC2CC(O)CC(OC)O2)cc(Cl)c1NC(=O)c1ccccc1.
What is the InChIKey of (4-hydroxy-6-methoxyoxan-2-yl)methyl 4-benzamido-3-chloro-5-methoxybenzoate?
The InChIKey is NXUYZKRTQRQGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO7/c1-28-18-9-14(22(27)30-12-16-10-15(25)11-19(29-2)31-16)8-17(23)20(18)24-21(26)13-6-4-3-5-7-13/h3-9,15-16,19,25H,10-12H2,1-2H3,(H,24,26).
What are the key properties of (4-hydroxy-6-methoxyoxan-2-yl)methyl 4-benzamido-3-chloro-5-methoxybenzoate?
(4-hydroxy-6-methoxyoxan-2-yl)methyl 4-benzamido-3-chloro-5-methoxybenzoate has a molecular weight of 449.89 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-6-methoxyoxan-2-yl)methyl 4-benzamido-3-chloro-5-methoxybenzoate is sourced from PubChem (CID 142600501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).