chlorobenzene;1-chloro-4-methylbenzene;2-[2-[(4-cyanophenyl)methyl]-3-oxomorpholin-4-yl]pentanoic acid

C30H32Cl2N2O4 — CID 144688120

IUPACchlorobenzene;1-chloro-4-methylbenzene;2-[2-[(4-cyanophenyl)methyl]-3-oxomorpholin-4-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1CCOC(Cc2ccc(C#N)cc2)C1=O.Cc1ccc(Cl)cc1.Clc1ccccc1
InChIInChI=1S/C17H20N2O4.C7H7Cl.C6H5Cl/c1-2-3-14(17(21)22)19-8-9-23-15(16(19)20)10-12-4-6-13(11-18)7-5-12;1-6-2-4-7(8)5-3-6;7-6-4-2-1-3-5-6/h4-7,14-15H,2-3,8-10H2,1H3,(H,21,22);2-5H,1H3;1-5H
InChIKeyNXFRISMVKPVTOR-UHFFFAOYSA-N
MW555.50 g/mol
LogP6.57
Rot. Bonds6

About chlorobenzene;1-chloro-4-methylbenzene;2-[2-[(4-cyanophenyl)methyl]-3-oxomorpholin-4-yl]pentanoic acid

chlorobenzene;1-chloro-4-methylbenzene;2-[2-[(4-cyanophenyl)methyl]-3-oxomorpholin-4-yl]pentanoic acid (PubChem CID 144688120) has the molecular formula C30H32Cl2N2O4 and a molecular weight of 555.50 g/mol. Its IUPAC name is chlorobenzene;1-chloro-4-methylbenzene;2-[2-[(4-cyanophenyl)methyl]-3-oxomorpholin-4-yl]pentanoic acid.

Molecular Properties

Compound Namechlorobenzene;1-chloro-4-methylbenzene;2-[2-[(4-cyanophenyl)methyl]-3-oxomorpholin-4-yl]pentanoic acid
PubChem CID144688120
Molecular FormulaC30H32Cl2N2O4
Molecular Weight555.50 g/mol
Exact Mass554.17
IUPAC Namechlorobenzene;1-chloro-4-methylbenzene;2-[2-[(4-cyanophenyl)methyl]-3-oxomorpholin-4-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1CCOC(Cc2ccc(C#N)cc2)C1=O.Cc1ccc(Cl)cc1.Clc1ccccc1
InChIInChI=1S/C17H20N2O4.C7H7Cl.C6H5Cl/c1-2-3-14(17(21)22)19-8-9-23-15(16(19)20)10-12-4-6-13(11-18)7-5-12;1-6-2-4-7(8)5-3-6;7-6-4-2-1-3-5-6/h4-7,14-15H,2-3,8-10H2,1H3,(H,21,22);2-5H,1H3;1-5H
InChIKeyNXFRISMVKPVTOR-UHFFFAOYSA-N
XLogP6.57
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.50
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of chlorobenzene;1-chloro-4-methylbenzene;2-[2-[(4-cyanophenyl)methyl]-3-oxomorpholin-4-yl]pentanoic acid?
The IUPAC name of chlorobenzene;1-chloro-4-methylbenzene;2-[2-[(4-cyanophenyl)methyl]-3-oxomorpholin-4-yl]pentanoic acid (CID 144688120) is chlorobenzene;1-chloro-4-methylbenzene;2-[2-[(4-cyanophenyl)methyl]-3-oxomorpholin-4-yl]pentanoic acid.
What is the SMILES notation for chlorobenzene;1-chloro-4-methylbenzene;2-[2-[(4-cyanophenyl)methyl]-3-oxomorpholin-4-yl]pentanoic acid?
The canonical SMILES for chlorobenzene;1-chloro-4-methylbenzene;2-[2-[(4-cyanophenyl)methyl]-3-oxomorpholin-4-yl]pentanoic acid is CCCC(C(=O)O)N1CCOC(Cc2ccc(C#N)cc2)C1=O.Cc1ccc(Cl)cc1.Clc1ccccc1.
What is the InChIKey of chlorobenzene;1-chloro-4-methylbenzene;2-[2-[(4-cyanophenyl)methyl]-3-oxomorpholin-4-yl]pentanoic acid?
The InChIKey is NXFRISMVKPVTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4.C7H7Cl.C6H5Cl/c1-2-3-14(17(21)22)19-8-9-23-15(16(19)20)10-12-4-6-13(11-18)7-5-12;1-6-2-4-7(8)5-3-6;7-6-4-2-1-3-5-6/h4-7,14-15H,2-3,8-10H2,1H3,(H,21,22);2-5H,1H3;1-5H.
What are the key properties of chlorobenzene;1-chloro-4-methylbenzene;2-[2-[(4-cyanophenyl)methyl]-3-oxomorpholin-4-yl]pentanoic acid?
chlorobenzene;1-chloro-4-methylbenzene;2-[2-[(4-cyanophenyl)methyl]-3-oxomorpholin-4-yl]pentanoic acid has a molecular weight of 555.50 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;1-chloro-4-methylbenzene;2-[2-[(4-cyanophenyl)methyl]-3-oxomorpholin-4-yl]pentanoic acid is sourced from PubChem (CID 144688120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).