1-O-[(4-methoxy-3-nitrophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate

C20H29NO7 — CID 91724292

IUPAC1-O-[(4-methoxy-3-nitrophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate
SMILESCCCC(OC(=O)CCCC(=O)OCc1ccc(OC)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C20H29NO7/c1-5-7-17(14(2)3)28-20(23)9-6-8-19(22)27-13-15-10-11-18(26-4)16(12-15)21(24)25/h10-12,14,17H,5-9,13H2,1-4H3
InChIKeySBRDMBLPEXVPEJ-UHFFFAOYSA-N
MW395.45 g/mol
LogP4.18
Rot. Bonds12

About 1-O-[(4-methoxy-3-nitrophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate

1-O-[(4-methoxy-3-nitrophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate (PubChem CID 91724292) has the molecular formula C20H29NO7 and a molecular weight of 395.45 g/mol. Its IUPAC name is 1-O-[(4-methoxy-3-nitrophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate.

Molecular Properties

Compound Name1-O-[(4-methoxy-3-nitrophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate
PubChem CID91724292
Molecular FormulaC20H29NO7
Molecular Weight395.45 g/mol
Exact Mass395.19
IUPAC Name1-O-[(4-methoxy-3-nitrophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate
SMILESCCCC(OC(=O)CCCC(=O)OCc1ccc(OC)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C20H29NO7/c1-5-7-17(14(2)3)28-20(23)9-6-8-19(22)27-13-15-10-11-18(26-4)16(12-15)21(24)25/h10-12,14,17H,5-9,13H2,1-4H3
InChIKeySBRDMBLPEXVPEJ-UHFFFAOYSA-N
XLogP4.18
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-heptyl 4-O-[(4-methoxy-3-nitrophenyl)methyl] butanedioate
CID 91702725
1-O-[(4-fluorophenyl)methyl] 4-O-(2-methylhexan-3-yl) butanedioate
CID 91704442
(2R)-2-[(4-methoxy-3-nitrophenyl)methoxy]propanoic acid
CID 104875231
4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
CID 91720942
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride
CID 171267605
1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate
CID 91718095
10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate
CID 91725339
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
CID 62011082
1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66218983
5-O-(2-methylpentan-3-yl) 1-O-(2-nitrophenyl) pentanedioate
CID 91711376
3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 103700869
2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid
CID 62740100

Frequently Asked Questions

What is the IUPAC name of 1-O-[(4-methoxy-3-nitrophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate?
The IUPAC name of 1-O-[(4-methoxy-3-nitrophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate (CID 91724292) is 1-O-[(4-methoxy-3-nitrophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate.
What is the SMILES notation for 1-O-[(4-methoxy-3-nitrophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate?
The canonical SMILES for 1-O-[(4-methoxy-3-nitrophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate is CCCC(OC(=O)CCCC(=O)OCc1ccc(OC)c([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of 1-O-[(4-methoxy-3-nitrophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate?
The InChIKey is SBRDMBLPEXVPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO7/c1-5-7-17(14(2)3)28-20(23)9-6-8-19(22)27-13-15-10-11-18(26-4)16(12-15)21(24)25/h10-12,14,17H,5-9,13H2,1-4H3.
What are the key properties of 1-O-[(4-methoxy-3-nitrophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate?
1-O-[(4-methoxy-3-nitrophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate has a molecular weight of 395.45 g/mol, XLogP of 4.18, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(4-methoxy-3-nitrophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate is sourced from PubChem (CID 91724292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).