methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate

C22H23Cl2NO4 — CID 76599481

IUPACmethyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(C2CCOCC2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H23Cl2NO4/c1-28-22(27)19(25-21(26)20-17(23)3-2-4-18(20)24)13-14-5-7-15(8-6-14)16-9-11-29-12-10-16/h2-8,16,19H,9-13H2,1H3,(H,25,26)
InChIKeyQKDFWNFBVWZFDG-UHFFFAOYSA-N
MW436.34 g/mol
LogP4.40
Rot. Bonds6

About methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate

methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate (PubChem CID 76599481) has the molecular formula C22H23Cl2NO4 and a molecular weight of 436.34 g/mol. Its IUPAC name is methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
PubChem CID76599481
Molecular FormulaC22H23Cl2NO4
Molecular Weight436.34 g/mol
Exact Mass435.10
IUPAC Namemethyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(C2CCOCC2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H23Cl2NO4/c1-28-22(27)19(25-21(26)20-17(23)3-2-4-18(20)24)13-14-5-7-15(8-6-14)16-9-11-29-12-10-16/h2-8,16,19H,9-13H2,1H3,(H,25,26)
InChIKeyQKDFWNFBVWZFDG-UHFFFAOYSA-N
XLogP4.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
CID 143466974
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-ylphenyl)propanoate
CID 76599473
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]phenyl]propanoate
CID 76599500
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-yloxyphenyl)propanoate
CID 143522331
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate
CID 160795093
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 59665488
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate
CID 68909362
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]phenyl]propanoic acid
CID 68801227
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]propanoate
CID 59665288

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate?
The IUPAC name of methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate (CID 76599481) is methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate?
The canonical SMILES for methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate is COC(=O)C(Cc1ccc(C2CCOCC2)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate?
The InChIKey is QKDFWNFBVWZFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO4/c1-28-22(27)19(25-21(26)20-17(23)3-2-4-18(20)24)13-14-5-7-15(8-6-14)16-9-11-29-12-10-16/h2-8,16,19H,9-13H2,1H3,(H,25,26).
What are the key properties of methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate?
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate has a molecular weight of 436.34 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate is sourced from PubChem (CID 76599481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).