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

C24H29Cl2NO4 — CID 143466974

IUPACethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
SMILESCC.COC(=O)C(Cc1ccc(C2CCOCC2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H23Cl2NO4.C2H6/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;1-2/h2-8,16,19H,9-13H2,1H3,(H,25,26);1-2H3
InChIKeyDUCKUQGFIVCYIA-UHFFFAOYSA-N
MW466.41 g/mol
LogP5.43
Rot. Bonds6

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

ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate (PubChem CID 143466974) has the molecular formula C24H29Cl2NO4 and a molecular weight of 466.41 g/mol. Its IUPAC name is ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate.

Molecular Properties

Compound Nameethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
PubChem CID143466974
Molecular FormulaC24H29Cl2NO4
Molecular Weight466.41 g/mol
Exact Mass465.15
IUPAC Nameethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
SMILESCC.COC(=O)C(Cc1ccc(C2CCOCC2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H23Cl2NO4.C2H6/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;1-2/h2-8,16,19H,9-13H2,1H3,(H,25,26);1-2H3
InChIKeyDUCKUQGFIVCYIA-UHFFFAOYSA-N
XLogP5.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.41
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
CID 76599481
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
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]phenyl]propanoate
CID 76599500
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 (2S)-3-(4-bromophenyl)-2-(oxane-4-carbonylamino)propanoate
CID 138985495
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

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate?
The IUPAC name of ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate (CID 143466974) is ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate.
What is the SMILES notation for ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate?
The canonical SMILES for ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate is CC.COC(=O)C(Cc1ccc(C2CCOCC2)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate?
The InChIKey is DUCKUQGFIVCYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO4.C2H6/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;1-2/h2-8,16,19H,9-13H2,1H3,(H,25,26);1-2H3.
What are the key properties of ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate?
ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate has a molecular weight of 466.41 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate is sourced from PubChem (CID 143466974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).