methyl 3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-5-nitrophenyl]pent-2-enoate

C19H25FN2O5 — CID 140744558

IUPACmethyl 3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-5-nitrophenyl]pent-2-enoate
SMILESCCC(=CC(=O)OC)c1cc(F)c(N(CC)C2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H25FN2O5/c1-4-13(12-18(23)26-3)14-10-16(20)19(17(11-14)22(24)25)21(5-2)15-6-8-27-9-7-15/h10-12,15H,4-9H2,1-3H3
InChIKeyAEXRQGDRMWTIFT-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.71
Rot. Bonds7

About methyl 3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-5-nitrophenyl]pent-2-enoate

methyl 3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-5-nitrophenyl]pent-2-enoate (PubChem CID 140744558) has the molecular formula C19H25FN2O5 and a molecular weight of 380.42 g/mol. Its IUPAC name is methyl 3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-5-nitrophenyl]pent-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-5-nitrophenyl]pent-2-enoate
PubChem CID140744558
Molecular FormulaC19H25FN2O5
Molecular Weight380.42 g/mol
Exact Mass380.17
IUPAC Namemethyl 3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-5-nitrophenyl]pent-2-enoate
SMILESCCC(=CC(=O)OC)c1cc(F)c(N(CC)C2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H25FN2O5/c1-4-13(12-18(23)26-3)14-10-16(20)19(17(11-14)22(24)25)21(5-2)15-6-8-27-9-7-15/h10-12,15H,4-9H2,1-3H3
InChIKeyAEXRQGDRMWTIFT-UHFFFAOYSA-N
XLogP3.71
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 methyl 3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-5-nitrophenyl]pent-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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-5-nitrophenyl]pent-2-enoate?
The IUPAC name of methyl 3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-5-nitrophenyl]pent-2-enoate (CID 140744558) is methyl 3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-5-nitrophenyl]pent-2-enoate.
What is the SMILES notation for methyl 3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-5-nitrophenyl]pent-2-enoate?
The canonical SMILES for methyl 3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-5-nitrophenyl]pent-2-enoate is CCC(=CC(=O)OC)c1cc(F)c(N(CC)C2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-5-nitrophenyl]pent-2-enoate?
The InChIKey is AEXRQGDRMWTIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O5/c1-4-13(12-18(23)26-3)14-10-16(20)19(17(11-14)22(24)25)21(5-2)15-6-8-27-9-7-15/h10-12,15H,4-9H2,1-3H3.
What are the key properties of methyl 3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-5-nitrophenyl]pent-2-enoate?
methyl 3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-5-nitrophenyl]pent-2-enoate has a molecular weight of 380.42 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[ethyl(oxan-4-yl)amino]-3-fluoro-5-nitrophenyl]pent-2-enoate is sourced from PubChem (CID 140744558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).