2-[2-[[2,5-dimethyl-4-(pyridin-4-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid

C26H26N2O5 — CID 123341056

IUPAC2-[2-[[2,5-dimethyl-4-(pyridin-4-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCOC=C(C(=O)O)c1ccccc1COc1cc(C)c(C=NOCc2ccncc2)cc1C
InChIInChI=1S/C26H26N2O5/c1-18-13-25(19(2)12-22(18)14-28-33-15-20-8-10-27-11-9-20)32-16-21-6-4-5-7-23(21)24(17-31-3)26(29)30/h4-14,17H,15-16H2,1-3H3,(H,29,30)
InChIKeyLIUFAZQUDPGGAP-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.90
Rot. Bonds10

About 2-[2-[[2,5-dimethyl-4-(pyridin-4-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid

2-[2-[[2,5-dimethyl-4-(pyridin-4-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid (PubChem CID 123341056) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[2-[[2,5-dimethyl-4-(pyridin-4-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-[2-[[2,5-dimethyl-4-(pyridin-4-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
PubChem CID123341056
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name2-[2-[[2,5-dimethyl-4-(pyridin-4-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCOC=C(C(=O)O)c1ccccc1COc1cc(C)c(C=NOCc2ccncc2)cc1C
InChIInChI=1S/C26H26N2O5/c1-18-13-25(19(2)12-22(18)14-28-33-15-20-8-10-27-11-9-20)32-16-21-6-4-5-7-23(21)24(17-31-3)26(29)30/h4-14,17H,15-16H2,1-3H3,(H,29,30)
InChIKeyLIUFAZQUDPGGAP-UHFFFAOYSA-N
XLogP4.90
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}

Analyze 2-[2-[[2,5-dimethyl-4-(pyridin-4-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid with MolForge

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Related Compounds

methyl (Z)-2-[2-[[2,5-dimethyl-4-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531399
3-methoxy-2-[2-[[2-methyl-4-(nitrosomethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 123514267
methyl 2-[2-[[2,5-dimethyl-4-(oxiran-2-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate
CID 173378489
methyl 2-[2-[[2-methyl-4-(phenylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate
CID 173378443
(E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 141005541
2-[2-[[3-(ethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 123928210
3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid
CID 54476802
methyl (E)-2-[2-[[2-fluoro-6-methoxy-4-[(E)-phenylmethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531317
(E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 70149297
methyl (Z)-2-[2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531480
methyl 2-[2-[[2,5-dimethyl-4-(1,3-oxazol-5-yl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 67954973
(E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid
CID 150400512

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2,5-dimethyl-4-(pyridin-4-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid?
The IUPAC name of 2-[2-[[2,5-dimethyl-4-(pyridin-4-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid (CID 123341056) is 2-[2-[[2,5-dimethyl-4-(pyridin-4-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-[2-[[2,5-dimethyl-4-(pyridin-4-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-[2-[[2,5-dimethyl-4-(pyridin-4-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid is COC=C(C(=O)O)c1ccccc1COc1cc(C)c(C=NOCc2ccncc2)cc1C.
What is the InChIKey of 2-[2-[[2,5-dimethyl-4-(pyridin-4-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid?
The InChIKey is LIUFAZQUDPGGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-18-13-25(19(2)12-22(18)14-28-33-15-20-8-10-27-11-9-20)32-16-21-6-4-5-7-23(21)24(17-31-3)26(29)30/h4-14,17H,15-16H2,1-3H3,(H,29,30).
What are the key properties of 2-[2-[[2,5-dimethyl-4-(pyridin-4-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid?
2-[2-[[2,5-dimethyl-4-(pyridin-4-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 446.50 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2,5-dimethyl-4-(pyridin-4-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 123341056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).