(3-nitrophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate

C18H19NO7 — CID 5191268

IUPAC(3-nitrophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCc2cccc([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C18H19NO7/c1-23-15-8-13(9-16(24-2)18(15)25-3)10-17(20)26-11-12-5-4-6-14(7-12)19(21)22/h4-9H,10-11H2,1-3H3
InChIKeyUPRKPSAHQOGGEA-UHFFFAOYSA-N
MW361.35 g/mol
LogP2.91
Rot. Bonds8

About (3-nitrophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate

(3-nitrophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 5191268) has the molecular formula C18H19NO7 and a molecular weight of 361.35 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID5191268
Molecular FormulaC18H19NO7
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Name(3-nitrophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCc2cccc([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C18H19NO7/c1-23-15-8-13(9-16(24-2)18(15)25-3)10-17(20)26-11-12-5-4-6-14(7-12)19(21)22/h4-9H,10-11H2,1-3H3
InChIKeyUPRKPSAHQOGGEA-UHFFFAOYSA-N
XLogP2.91
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.91
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'}

Analyze (3-nitrophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate 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

(2,6-dichlorophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 2434345
(3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 4600569
(3-nitrophenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539649
(3-nitrophenyl)methyl 2-(2,4-dichlorophenyl)acetate
CID 4165580
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706297
[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methanol
CID 45371698
benzyl 3-(3-nitrophenyl)propanoate
CID 155323351
(2-ethoxyphenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013844
1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 26054490
(3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 5013041
sodium 2-(3-nitrophenyl)acetate
CID 20571503
2-chlorobicyclo[2.1.0]pentane;(3-nitrophenyl)methyl propanoate
CID 174412621

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of (3-nitrophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate (CID 5191268) is (3-nitrophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for (3-nitrophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for (3-nitrophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)OCc2cccc([N+](=O)[O-])c2)cc(OC)c1OC.
What is the InChIKey of (3-nitrophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is UPRKPSAHQOGGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO7/c1-23-15-8-13(9-16(24-2)18(15)25-3)10-17(20)26-11-12-5-4-6-14(7-12)19(21)22/h4-9H,10-11H2,1-3H3.
What are the key properties of (3-nitrophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate?
(3-nitrophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 361.35 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 5191268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).