3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane

C34H37Cl2NO5 — CID 142910973

IUPAC3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane
SMILESCC.O=C(O)CCNC(=O)c1ccc(C(CC(=O)c2ccc(Cl)c(Cl)c2)C(=O)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C32H31Cl2NO5.C2H6/c33-27-15-14-25(18-28(27)34)29(36)19-26(22-8-12-24(13-9-22)32(40)35-17-16-30(37)38)31(39)23-10-6-21(7-11-23)20-4-2-1-3-5-20;1-2/h6-15,18,20,26H,1-5,16-17,19H2,(H,35,40)(H,37,38);1-2H3
InChIKeyLNRUADBQNZIFDF-UHFFFAOYSA-N
MW610.58 g/mol
LogP8.51
Rot. Bonds11

About 3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane

3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane (PubChem CID 142910973) has the molecular formula C34H37Cl2NO5 and a molecular weight of 610.58 g/mol. Its IUPAC name is 3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane.

Molecular Properties

Compound Name3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane
PubChem CID142910973
Molecular FormulaC34H37Cl2NO5
Molecular Weight610.58 g/mol
Exact Mass609.20
IUPAC Name3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane
SMILESCC.O=C(O)CCNC(=O)c1ccc(C(CC(=O)c2ccc(Cl)c(Cl)c2)C(=O)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C32H31Cl2NO5.C2H6/c33-27-15-14-25(18-28(27)34)29(36)19-26(22-8-12-24(13-9-22)32(40)35-17-16-30(37)38)31(39)23-10-6-21(7-11-23)20-4-2-1-3-5-20;1-2/h6-15,18,20,26H,1-5,16-17,19H2,(H,35,40)(H,37,38);1-2H3
InChIKeyLNRUADBQNZIFDF-UHFFFAOYSA-N
XLogP8.51
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.58
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502146
3-[[4-[4-(4-cyclohexylphenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 23508907
3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742224
3-[[4-[2-(4-cyclohexylphenyl)-3-(4-methylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 67489002
3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742322
3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid
CID 91074681
3-[[4-[2-(4-cyclohexylphenyl)-4-oxo-4-(4-phenylphenyl)butanoyl]benzoyl]amino]-3-hydroxypropanoic acid
CID 67482995
3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742243
3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid
CID 20742261
3-[[4-[2-(4-cyclohexylphenyl)-3-(3-methylsulfanylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742281
3-[[4-[(4-cyclohexylphenyl)-[(3-iodophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 20636975
3-[[4-[1-(6-cyclohexylnaphthalen-2-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 24872547

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane?
The IUPAC name of 3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane (CID 142910973) is 3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane.
What is the SMILES notation for 3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane?
The canonical SMILES for 3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane is CC.O=C(O)CCNC(=O)c1ccc(C(CC(=O)c2ccc(Cl)c(Cl)c2)C(=O)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane?
The InChIKey is LNRUADBQNZIFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2NO5.C2H6/c33-27-15-14-25(18-28(27)34)29(36)19-26(22-8-12-24(13-9-22)32(40)35-17-16-30(37)38)31(39)23-10-6-21(7-11-23)20-4-2-1-3-5-20;1-2/h6-15,18,20,26H,1-5,16-17,19H2,(H,35,40)(H,37,38);1-2H3.
What are the key properties of 3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane?
3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane has a molecular weight of 610.58 g/mol, XLogP of 8.51, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane is sourced from PubChem (CID 142910973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).