methyl 3-(2-chloro-3-methylphenyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholine-2-carboxylate

C21H22ClNO5 — CID 176961228

IUPACmethyl 3-(2-chloro-3-methylphenyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholine-2-carboxylate
SMILESCOC(=O)C1OCC(=O)N(Cc2ccc(OC)cc2)C1c1cccc(C)c1Cl
InChIInChI=1S/C21H22ClNO5/c1-13-5-4-6-16(18(13)22)19-20(21(25)27-3)28-12-17(24)23(19)11-14-7-9-15(26-2)10-8-14/h4-10,19-20H,11-12H2,1-3H3
InChIKeyVOHZAKMZPUVXDO-UHFFFAOYSA-N
MW403.86 g/mol
LogP3.30
Rot. Bonds5

About methyl 3-(2-chloro-3-methylphenyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholine-2-carboxylate

methyl 3-(2-chloro-3-methylphenyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholine-2-carboxylate (PubChem CID 176961228) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is methyl 3-(2-chloro-3-methylphenyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-3-methylphenyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholine-2-carboxylate
PubChem CID176961228
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Namemethyl 3-(2-chloro-3-methylphenyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholine-2-carboxylate
SMILESCOC(=O)C1OCC(=O)N(Cc2ccc(OC)cc2)C1c1cccc(C)c1Cl
InChIInChI=1S/C21H22ClNO5/c1-13-5-4-6-16(18(13)22)19-20(21(25)27-3)28-12-17(24)23(19)11-14-7-9-15(26-2)10-8-14/h4-10,19-20H,11-12H2,1-3H3
InChIKeyVOHZAKMZPUVXDO-UHFFFAOYSA-N
XLogP3.30
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2S,3R)-4-[(3-chlorophenyl)methyl]-5-oxo-3-phenylmorpholine-2-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid
CID 110077273
(2S,3R)-N-[(4-methoxyphenyl)methyl]-N,4-dimethyl-3-(2-methylphenyl)-5-oxomorpholine-2-carboxamide
CID 134707540
[3-(2-chloro-3-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-5-methylidenemorpholin-2-yl]methanol
CID 176961224
(2R,3S)-4-benzyl-5-oxo-3-phenylmorpholine-2-carboxylic acid
CID 164663630
N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,5-dimethylpyrazole-3-carboxamide
CID 71693534
1-tert-butyl-3-[4-[3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea
CID 78150552
3-[(4-methoxyphenyl)methyl]-4-methyl-1H-benzimidazol-2-one
CID 117209083
ethane;methyl (2R)-1-[(4-methoxyphenyl)methyl]-7-oxo-3,6-dihydro-2H-azepine-2-carboxylate
CID 143641585
1-benzyl-3-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea
CID 71693505
N-[4-[3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]-2-phenoxyacetamide
CID 78150565
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
2-[(4aR,7aR)-4-[(4-methoxyphenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-N,N-dimethylacetamide
CID 97402762

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-3-methylphenyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholine-2-carboxylate?
The IUPAC name of methyl 3-(2-chloro-3-methylphenyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholine-2-carboxylate (CID 176961228) is methyl 3-(2-chloro-3-methylphenyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholine-2-carboxylate.
What is the SMILES notation for methyl 3-(2-chloro-3-methylphenyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholine-2-carboxylate?
The canonical SMILES for methyl 3-(2-chloro-3-methylphenyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholine-2-carboxylate is COC(=O)C1OCC(=O)N(Cc2ccc(OC)cc2)C1c1cccc(C)c1Cl.
What is the InChIKey of methyl 3-(2-chloro-3-methylphenyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholine-2-carboxylate?
The InChIKey is VOHZAKMZPUVXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-13-5-4-6-16(18(13)22)19-20(21(25)27-3)28-12-17(24)23(19)11-14-7-9-15(26-2)10-8-14/h4-10,19-20H,11-12H2,1-3H3.
What are the key properties of methyl 3-(2-chloro-3-methylphenyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholine-2-carboxylate?
methyl 3-(2-chloro-3-methylphenyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholine-2-carboxylate has a molecular weight of 403.86 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-3-methylphenyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholine-2-carboxylate is sourced from PubChem (CID 176961228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).