(3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate

C18H17NO6 — CID 4600569

IUPAC(3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(C=CC(=O)OCc2cccc([N+](=O)[O-])c2)c1OC
InChIInChI=1S/C18H17NO6/c1-23-16-8-4-6-14(18(16)24-2)9-10-17(20)25-12-13-5-3-7-15(11-13)19(21)22/h3-11H,12H2,1-2H3
InChIKeyFWRMOYLGJGPCGL-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.37
Rot. Bonds7

About (3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate

(3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 4600569) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID4600569
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name(3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(C=CC(=O)OCc2cccc([N+](=O)[O-])c2)c1OC
InChIInChI=1S/C18H17NO6/c1-23-16-8-4-6-14(18(16)24-2)9-10-17(20)25-12-13-5-3-7-15(11-13)19(21)22/h3-11H,12H2,1-2H3
InChIKeyFWRMOYLGJGPCGL-UHFFFAOYSA-N
XLogP3.37
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate 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

(3-methylphenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8873171
N'-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 9334106
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2586739
(4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534321
(3-nitrophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 5191268
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
(2,4-dichlorophenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845904
(3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3886204
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,3-dimethoxybenzene
CID 6263432
(3-nitrophenyl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 35564482
2-(4-methoxyphenyl)ethyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845885
3-methoxy-2-[(3-nitrophenyl)methoxy]benzonitrile
CID 2973917

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 4600569) is (3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate is COc1cccc(C=CC(=O)OCc2cccc([N+](=O)[O-])c2)c1OC.
What is the InChIKey of (3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is FWRMOYLGJGPCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-23-16-8-4-6-14(18(16)24-2)9-10-17(20)25-12-13-5-3-7-15(11-13)19(21)22/h3-11H,12H2,1-2H3.
What are the key properties of (3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate?
(3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 343.34 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 4600569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).