methyl 2-[2-[[2-fluoro-6-methoxy-4-(propoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

C23H26FNO6 — CID 123598316

IUPACmethyl 2-[2-[[2-fluoro-6-methoxy-4-(propoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCCCON=Cc1cc(F)c(OCc2ccccc2C(=COC)C(=O)OC)c(OC)c1
InChIInChI=1S/C23H26FNO6/c1-5-10-31-25-13-16-11-20(24)22(21(12-16)28-3)30-14-17-8-6-7-9-18(17)19(15-27-2)23(26)29-4/h6-9,11-13,15H,5,10,14H2,1-4H3
InChIKeyIRZKYJPYZUQPKM-UHFFFAOYSA-N
MW431.46 g/mol
LogP4.33
Rot. Bonds11

About methyl 2-[2-[[2-fluoro-6-methoxy-4-(propoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

methyl 2-[2-[[2-fluoro-6-methoxy-4-(propoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 123598316) has the molecular formula C23H26FNO6 and a molecular weight of 431.46 g/mol. Its IUPAC name is methyl 2-[2-[[2-fluoro-6-methoxy-4-(propoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-fluoro-6-methoxy-4-(propoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID123598316
Molecular FormulaC23H26FNO6
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Namemethyl 2-[2-[[2-fluoro-6-methoxy-4-(propoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCCCON=Cc1cc(F)c(OCc2ccccc2C(=COC)C(=O)OC)c(OC)c1
InChIInChI=1S/C23H26FNO6/c1-5-10-31-25-13-16-11-20(24)22(21(12-16)28-3)30-14-17-8-6-7-9-18(17)19(15-27-2)23(26)29-4/h6-9,11-13,15H,5,10,14H2,1-4H3
InChIKeyIRZKYJPYZUQPKM-UHFFFAOYSA-N
XLogP4.33
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-[2-[[2-fluoro-6-methoxy-4-[(E)-phenylmethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531317
methyl (Z)-2-[2-[[3-[(E)-ethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531224
methyl 3-methoxy-2-[2-[[2-methoxy-5-(phenoxyiminomethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 123214825
methyl (Z)-3-methoxy-2-[2-[[3-[(E)-2-phenoxyethoxyiminomethyl]phenoxy]methyl]phenyl]prop-2-enoate
CID 88531221
methyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 90835082
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
(E)-2-[2-[(2,4-difluoro-3-propoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 141288383
methyl (Z)-2-[2-[[2,5-dimethyl-4-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531399
methyl (Z)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 14857815
methyl (E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 10925060
methyl (E)-3-methoxy-2-[2-[[2-methoxy-5-[(E)-C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenoxy]methyl]phenyl]prop-2-enoate
CID 88531340
methyl 3-methoxy-2-[2-[[2-methoxy-5-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenoxy]methyl]phenyl]prop-2-enoate
CID 123372954

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-fluoro-6-methoxy-4-(propoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[[2-fluoro-6-methoxy-4-(propoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 123598316) is methyl 2-[2-[[2-fluoro-6-methoxy-4-(propoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[[2-fluoro-6-methoxy-4-(propoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[[2-fluoro-6-methoxy-4-(propoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is CCCON=Cc1cc(F)c(OCc2ccccc2C(=COC)C(=O)OC)c(OC)c1.
What is the InChIKey of methyl 2-[2-[[2-fluoro-6-methoxy-4-(propoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is IRZKYJPYZUQPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO6/c1-5-10-31-25-13-16-11-20(24)22(21(12-16)28-3)30-14-17-8-6-7-9-18(17)19(15-27-2)23(26)29-4/h6-9,11-13,15H,5,10,14H2,1-4H3.
What are the key properties of methyl 2-[2-[[2-fluoro-6-methoxy-4-(propoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
methyl 2-[2-[[2-fluoro-6-methoxy-4-(propoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 431.46 g/mol, XLogP of 4.33, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-fluoro-6-methoxy-4-(propoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 123598316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).