methyl (Z,2E)-2-ethylidene-5-(3-fluorophenyl)-4-(methylideneamino)pent-3-enoate

C15H16FNO2 — CID 145222476

IUPACmethyl (Z,2E)-2-ethylidene-5-(3-fluorophenyl)-4-(methylideneamino)pent-3-enoate
SMILESC=N/C(=C\C(=C/C)C(=O)OC)Cc1cccc(F)c1
InChIInChI=1S/C15H16FNO2/c1-4-12(15(18)19-3)10-14(17-2)9-11-6-5-7-13(16)8-11/h4-8,10H,2,9H2,1,3H3/b12-4+,14-10-
InChIKeyBRWLPZPFSBKFAP-RENUUGLQSA-N
MW261.30 g/mol
LogP3.07
Rot. Bonds5

About methyl (Z,2E)-2-ethylidene-5-(3-fluorophenyl)-4-(methylideneamino)pent-3-enoate

methyl (Z,2E)-2-ethylidene-5-(3-fluorophenyl)-4-(methylideneamino)pent-3-enoate (PubChem CID 145222476) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is methyl (Z,2E)-2-ethylidene-5-(3-fluorophenyl)-4-(methylideneamino)pent-3-enoate.

Molecular Properties

Compound Namemethyl (Z,2E)-2-ethylidene-5-(3-fluorophenyl)-4-(methylideneamino)pent-3-enoate
PubChem CID145222476
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Namemethyl (Z,2E)-2-ethylidene-5-(3-fluorophenyl)-4-(methylideneamino)pent-3-enoate
SMILESC=N/C(=C\C(=C/C)C(=O)OC)Cc1cccc(F)c1
InChIInChI=1S/C15H16FNO2/c1-4-12(15(18)19-3)10-14(17-2)9-11-6-5-7-13(16)8-11/h4-8,10H,2,9H2,1,3H3/b12-4+,14-10-
InChIKeyBRWLPZPFSBKFAP-RENUUGLQSA-N
XLogP3.07
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-(4-fluorophenyl)-2-(C-methoxy-N-methylcarbonimidoyl)-3-(methylideneamino)but-2-enoate
CID 68384463
ethyl (E,2E)-2-[(ethylideneamino)-(3-fluorophenyl)methylidene]pent-3-enoate
CID 143676953
ethyl (2E)-2-[(2,4-difluorophenyl)-(methylideneamino)methylidene]but-3-enoate
CID 143967463
methyl (2E,4Z)-4-[1-[[(1Z,3Z)-1-ethoxypenta-1,3-dien-3-yl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate
CID 145355656
methyl (2E,4Z)-4-[1-[[(E)-1-bromoprop-1-enyl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoate
CID 145355756
methyl (2E,4Z)-4-[1-[[(E)-1-bromoprop-1-enyl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate
CID 145355830
CID 172383534
CID 172383534
4-[(2-Fluorophenyl)methylidene]-1,3-oxazol-5(4H)-one
CID 71323051
4-(2-Fluorobenzylidene)oxazol-5(4H)-one
CID 127257633
methyl 1-[(E)-2-(3-fluorophenyl)but-1-enyl]-2-methylidenepyridine-4-carboxylate
CID 172383729
methyl (E)-3-[4-(3H-pyrrol-5-ylmethyl)phenyl]prop-2-enoate
CID 54061023

Frequently Asked Questions

What is the IUPAC name of methyl (Z,2E)-2-ethylidene-5-(3-fluorophenyl)-4-(methylideneamino)pent-3-enoate?
The IUPAC name of methyl (Z,2E)-2-ethylidene-5-(3-fluorophenyl)-4-(methylideneamino)pent-3-enoate (CID 145222476) is methyl (Z,2E)-2-ethylidene-5-(3-fluorophenyl)-4-(methylideneamino)pent-3-enoate.
What is the SMILES notation for methyl (Z,2E)-2-ethylidene-5-(3-fluorophenyl)-4-(methylideneamino)pent-3-enoate?
The canonical SMILES for methyl (Z,2E)-2-ethylidene-5-(3-fluorophenyl)-4-(methylideneamino)pent-3-enoate is C=N/C(=C\C(=C/C)C(=O)OC)Cc1cccc(F)c1.
What is the InChIKey of methyl (Z,2E)-2-ethylidene-5-(3-fluorophenyl)-4-(methylideneamino)pent-3-enoate?
The InChIKey is BRWLPZPFSBKFAP-RENUUGLQSA-N. The full InChI is InChI=1S/C15H16FNO2/c1-4-12(15(18)19-3)10-14(17-2)9-11-6-5-7-13(16)8-11/h4-8,10H,2,9H2,1,3H3/b12-4+,14-10-.
What are the key properties of methyl (Z,2E)-2-ethylidene-5-(3-fluorophenyl)-4-(methylideneamino)pent-3-enoate?
methyl (Z,2E)-2-ethylidene-5-(3-fluorophenyl)-4-(methylideneamino)pent-3-enoate has a molecular weight of 261.30 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,2E)-2-ethylidene-5-(3-fluorophenyl)-4-(methylideneamino)pent-3-enoate is sourced from PubChem (CID 145222476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).