1-O-heptyl 4-O-[(4-methoxy-3-nitrophenyl)methyl] butanedioate

C19H27NO7 — CID 91702725

IUPAC1-O-heptyl 4-O-[(4-methoxy-3-nitrophenyl)methyl] butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C19H27NO7/c1-3-4-5-6-7-12-26-18(21)10-11-19(22)27-14-15-8-9-17(25-2)16(13-15)20(23)24/h8-9,13H,3-7,10-12,14H2,1-2H3
InChIKeyWLYRVJRUJSHFDQ-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.94
Rot. Bonds13

About 1-O-heptyl 4-O-[(4-methoxy-3-nitrophenyl)methyl] butanedioate

1-O-heptyl 4-O-[(4-methoxy-3-nitrophenyl)methyl] butanedioate (PubChem CID 91702725) has the molecular formula C19H27NO7 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-O-heptyl 4-O-[(4-methoxy-3-nitrophenyl)methyl] butanedioate.

Molecular Properties

Compound Name1-O-heptyl 4-O-[(4-methoxy-3-nitrophenyl)methyl] butanedioate
PubChem CID91702725
Molecular FormulaC19H27NO7
Molecular Weight381.43 g/mol
Exact Mass381.18
IUPAC Name1-O-heptyl 4-O-[(4-methoxy-3-nitrophenyl)methyl] butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C19H27NO7/c1-3-4-5-6-7-12-26-18(21)10-11-19(22)27-14-15-8-9-17(25-2)16(13-15)20(23)24/h8-9,13H,3-7,10-12,14H2,1-2H3
InChIKeyWLYRVJRUJSHFDQ-UHFFFAOYSA-N
XLogP3.94
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 1-O-heptyl 4-O-[(4-methoxy-3-nitrophenyl)methyl] butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate
CID 91721353
1-O-[(4-methoxy-3-nitrophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91724292
10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate
CID 91725339
4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate
CID 91702955
1-O-heptyl 4-O-[(2-methyl-3,5-dinitrophenyl)methyl] butanedioate
CID 91731851
4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate
CID 91720922
4-O-benzyl 1-O-octyl butanedioate
CID 528266
1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate
CID 91715717
(4-hydroxy-3-methoxyphenyl)methyl undecanoate
CID 15979965
(4-hydroxy-3-methoxyphenyl)methyl tridecanoate
CID 25120035
7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate
CID 91725565
(4-nitrophenyl)methyl hexadecanoate
CID 14440564

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 4-O-[(4-methoxy-3-nitrophenyl)methyl] butanedioate?
The IUPAC name of 1-O-heptyl 4-O-[(4-methoxy-3-nitrophenyl)methyl] butanedioate (CID 91702725) is 1-O-heptyl 4-O-[(4-methoxy-3-nitrophenyl)methyl] butanedioate.
What is the SMILES notation for 1-O-heptyl 4-O-[(4-methoxy-3-nitrophenyl)methyl] butanedioate?
The canonical SMILES for 1-O-heptyl 4-O-[(4-methoxy-3-nitrophenyl)methyl] butanedioate is CCCCCCCOC(=O)CCC(=O)OCc1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 1-O-heptyl 4-O-[(4-methoxy-3-nitrophenyl)methyl] butanedioate?
The InChIKey is WLYRVJRUJSHFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO7/c1-3-4-5-6-7-12-26-18(21)10-11-19(22)27-14-15-8-9-17(25-2)16(13-15)20(23)24/h8-9,13H,3-7,10-12,14H2,1-2H3.
What are the key properties of 1-O-heptyl 4-O-[(4-methoxy-3-nitrophenyl)methyl] butanedioate?
1-O-heptyl 4-O-[(4-methoxy-3-nitrophenyl)methyl] butanedioate has a molecular weight of 381.43 g/mol, XLogP of 3.94, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 4-O-[(4-methoxy-3-nitrophenyl)methyl] butanedioate is sourced from PubChem (CID 91702725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).