[2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate

C18H14FNO5 — CID 724692

IUPAC[2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate
SMILESCOc1cc(C=C[N+](=O)[O-])ccc1OC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C18H14FNO5/c1-24-17-12-14(10-11-20(22)23)4-8-16(17)25-18(21)9-5-13-2-6-15(19)7-3-13/h2-12H,1H3
InChIKeyNUBPMMICLQTOLI-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.70
Rot. Bonds6

About [2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate

[2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate (PubChem CID 724692) has the molecular formula C18H14FNO5 and a molecular weight of 343.31 g/mol. Its IUPAC name is [2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate
PubChem CID724692
Molecular FormulaC18H14FNO5
Molecular Weight343.31 g/mol
Exact Mass343.09
IUPAC Name[2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate
SMILESCOc1cc(C=C[N+](=O)[O-])ccc1OC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C18H14FNO5/c1-24-17-12-14(10-11-20(22)23)4-8-16(17)25-18(21)9-5-13-2-6-15(19)7-3-13/h2-12H,1H3
InChIKeyNUBPMMICLQTOLI-UHFFFAOYSA-N
XLogP3.70
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)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

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoate
CID 19170382
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184916
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175246
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
methyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate
CID 26213210
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate
CID 19165949
[2-methoxy-5-(2-nitroethenyl)phenyl] acetate
CID 131865778
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate
CID 19170376
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate
CID 52949600
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
CID 19184236

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate (CID 724692) is [2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate is COc1cc(C=C[N+](=O)[O-])ccc1OC(=O)C=Cc1ccc(F)cc1.
What is the InChIKey of [2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is NUBPMMICLQTOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO5/c1-24-17-12-14(10-11-20(22)23)4-8-16(17)25-18(21)9-5-13-2-6-15(19)7-3-13/h2-12H,1H3.
What are the key properties of [2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate?
[2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 343.31 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 724692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).