10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate

C20H28ClNO6 — CID 91725339

IUPAC10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate
SMILESCCCOC(=O)CCCCCCCCC(=O)OCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H28ClNO6/c1-2-13-27-19(23)9-7-5-3-4-6-8-10-20(24)28-15-16-11-12-17(21)18(14-16)22(25)26/h11-12,14H,2-10,13,15H2,1H3
InChIKeyWNKSREHRIMTQPK-UHFFFAOYSA-N
MW413.90 g/mol
LogP5.37
Rot. Bonds14

About 10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate

10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate (PubChem CID 91725339) has the molecular formula C20H28ClNO6 and a molecular weight of 413.90 g/mol. Its IUPAC name is 10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate.

Molecular Properties

Compound Name10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate
PubChem CID91725339
Molecular FormulaC20H28ClNO6
Molecular Weight413.90 g/mol
Exact Mass413.16
IUPAC Name10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate
SMILESCCCOC(=O)CCCCCCCCC(=O)OCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H28ClNO6/c1-2-13-27-19(23)9-7-5-3-4-6-8-10-20(24)28-15-16-11-12-17(21)18(14-16)22(25)26/h11-12,14H,2-10,13,15H2,1H3
InChIKeyWNKSREHRIMTQPK-UHFFFAOYSA-N
XLogP5.37
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.90
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate
CID 91721353
(3,4-dichlorophenyl)methyl docosanoate
CID 90980389
1-O-heptyl 4-O-[(4-methoxy-3-nitrophenyl)methyl] butanedioate
CID 91702725
10-O-[(2,5-dichlorophenyl)methyl] 1-O-propyl decanedioate
CID 91729099
7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate
CID 91725565
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
10-O-[(4-iodophenyl)methyl] 1-O-propyl decanedioate
CID 91735290
methyl 5-(4-chloro-3-nitrophenoxy)pentanoate
CID 161486740
1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate
CID 91718095
ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate
CID 43618243
(3-formyl-4-hydroxy-5-nitrophenyl)methyl decanoate
CID 19930653
7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate
CID 91712663

Frequently Asked Questions

What is the IUPAC name of 10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate?
The IUPAC name of 10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate (CID 91725339) is 10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate.
What is the SMILES notation for 10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate?
The canonical SMILES for 10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate is CCCOC(=O)CCCCCCCCC(=O)OCc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate?
The InChIKey is WNKSREHRIMTQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO6/c1-2-13-27-19(23)9-7-5-3-4-6-8-10-20(24)28-15-16-11-12-17(21)18(14-16)22(25)26/h11-12,14H,2-10,13,15H2,1H3.
What are the key properties of 10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate?
10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate has a molecular weight of 413.90 g/mol, XLogP of 5.37, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate is sourced from PubChem (CID 91725339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).