7-(4-chlorophenyl)-2-(morpholine-4-carbonyl)heptanoic acid;7-(4-chlorophenyl)-2-(4-phenylpiperazine-1-carbonyl)heptanoic acid

C42H53Cl2N3O7 — CID 160947593

IUPAC7-(4-chlorophenyl)-2-(morpholine-4-carbonyl)heptanoic acid;7-(4-chlorophenyl)-2-(4-phenylpiperazine-1-carbonyl)heptanoic acid
SMILESO=C(O)C(CCCCCc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1.O=C(O)C(CCCCCc1ccc(Cl)cc1)C(=O)N1CCOCC1
InChIInChI=1S/C24H29ClN2O3.C18H24ClNO4/c25-20-13-11-19(12-14-20)7-3-1-6-10-22(24(29)30)23(28)27-17-15-26(16-18-27)21-8-4-2-5-9-21;19-15-8-6-14(7-9-15)4-2-1-3-5-16(18(22)23)17(21)20-10-12-24-13-11-20/h2,4-5,8-9,11-14,22H,1,3,6-7,10,15-18H2,(H,29,30);6-9,16H,1-5,10-13H2,(H,22,23)
InChIKeySVHZCWGEAJDVAG-UHFFFAOYSA-N
MW782.81 g/mol
LogP7.49
Rot. Bonds17

About 7-(4-chlorophenyl)-2-(morpholine-4-carbonyl)heptanoic acid;7-(4-chlorophenyl)-2-(4-phenylpiperazine-1-carbonyl)heptanoic acid

7-(4-chlorophenyl)-2-(morpholine-4-carbonyl)heptanoic acid;7-(4-chlorophenyl)-2-(4-phenylpiperazine-1-carbonyl)heptanoic acid (PubChem CID 160947593) has the molecular formula C42H53Cl2N3O7 and a molecular weight of 782.81 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2-(morpholine-4-carbonyl)heptanoic acid;7-(4-chlorophenyl)-2-(4-phenylpiperazine-1-carbonyl)heptanoic acid.

Molecular Properties

Compound Name7-(4-chlorophenyl)-2-(morpholine-4-carbonyl)heptanoic acid;7-(4-chlorophenyl)-2-(4-phenylpiperazine-1-carbonyl)heptanoic acid
PubChem CID160947593
Molecular FormulaC42H53Cl2N3O7
Molecular Weight782.81 g/mol
Exact Mass781.33
IUPAC Name7-(4-chlorophenyl)-2-(morpholine-4-carbonyl)heptanoic acid;7-(4-chlorophenyl)-2-(4-phenylpiperazine-1-carbonyl)heptanoic acid
SMILESO=C(O)C(CCCCCc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1.O=C(O)C(CCCCCc1ccc(Cl)cc1)C(=O)N1CCOCC1
InChIInChI=1S/C24H29ClN2O3.C18H24ClNO4/c25-20-13-11-19(12-14-20)7-3-1-6-10-22(24(29)30)23(28)27-17-15-26(16-18-27)21-8-4-2-5-9-21;19-15-8-6-14(7-9-15)4-2-1-3-5-16(18(22)23)17(21)20-10-12-24-13-11-20/h2,4-5,8-9,11-14,22H,1,3,6-7,10,15-18H2,(H,29,30);6-9,16H,1-5,10-13H2,(H,22,23)
InChIKeySVHZCWGEAJDVAG-UHFFFAOYSA-N
XLogP7.49
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.81
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7-(4-chlorophenyl)-2-(4-phenylpiperazine-1-carbonyl)heptanoic acid
CID 23047802
2-[4-(4-chlorophenyl)butyl]propanedioic acid
CID 135387064
2-[2-(4-chlorophenyl)ethylamino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002113
(2S)-2-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanoic acid
CID 91162995
2-hydroxy-1-morpholin-4-yl-4-phenylbutan-1-one
CID 76792666
2-chloro-1-morpholin-4-yl-4-phenylbutan-1-one
CID 62880416
(2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 40954300
[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2-(4-chlorophenyl)acetate
CID 7699782
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 757895
2-(8-phenyloctyl)propanedioic acid
CID 20544236
4-(4-chlorophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide
CID 55778311
2-(4-chlorophenyl)-1-[4-(2-morpholin-4-ylphenyl)piperazin-1-yl]ethanone
CID 113079110

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-2-(morpholine-4-carbonyl)heptanoic acid;7-(4-chlorophenyl)-2-(4-phenylpiperazine-1-carbonyl)heptanoic acid?
The IUPAC name of 7-(4-chlorophenyl)-2-(morpholine-4-carbonyl)heptanoic acid;7-(4-chlorophenyl)-2-(4-phenylpiperazine-1-carbonyl)heptanoic acid (CID 160947593) is 7-(4-chlorophenyl)-2-(morpholine-4-carbonyl)heptanoic acid;7-(4-chlorophenyl)-2-(4-phenylpiperazine-1-carbonyl)heptanoic acid.
What is the SMILES notation for 7-(4-chlorophenyl)-2-(morpholine-4-carbonyl)heptanoic acid;7-(4-chlorophenyl)-2-(4-phenylpiperazine-1-carbonyl)heptanoic acid?
The canonical SMILES for 7-(4-chlorophenyl)-2-(morpholine-4-carbonyl)heptanoic acid;7-(4-chlorophenyl)-2-(4-phenylpiperazine-1-carbonyl)heptanoic acid is O=C(O)C(CCCCCc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1.O=C(O)C(CCCCCc1ccc(Cl)cc1)C(=O)N1CCOCC1.
What is the InChIKey of 7-(4-chlorophenyl)-2-(morpholine-4-carbonyl)heptanoic acid;7-(4-chlorophenyl)-2-(4-phenylpiperazine-1-carbonyl)heptanoic acid?
The InChIKey is SVHZCWGEAJDVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O3.C18H24ClNO4/c25-20-13-11-19(12-14-20)7-3-1-6-10-22(24(29)30)23(28)27-17-15-26(16-18-27)21-8-4-2-5-9-21;19-15-8-6-14(7-9-15)4-2-1-3-5-16(18(22)23)17(21)20-10-12-24-13-11-20/h2,4-5,8-9,11-14,22H,1,3,6-7,10,15-18H2,(H,29,30);6-9,16H,1-5,10-13H2,(H,22,23).
What are the key properties of 7-(4-chlorophenyl)-2-(morpholine-4-carbonyl)heptanoic acid;7-(4-chlorophenyl)-2-(4-phenylpiperazine-1-carbonyl)heptanoic acid?
7-(4-chlorophenyl)-2-(morpholine-4-carbonyl)heptanoic acid;7-(4-chlorophenyl)-2-(4-phenylpiperazine-1-carbonyl)heptanoic acid has a molecular weight of 782.81 g/mol, XLogP of 7.49, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-2-(morpholine-4-carbonyl)heptanoic acid;7-(4-chlorophenyl)-2-(4-phenylpiperazine-1-carbonyl)heptanoic acid is sourced from PubChem (CID 160947593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).