methyl 2-[2-[[2-methyl-4-(phenylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate

C27H27NO4 — CID 173378443

IUPACmethyl 2-[2-[[2-methyl-4-(phenylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate
SMILESCC=C(C(=O)OC)c1ccccc1COc1ccc(C=NOCc2ccccc2)cc1C
InChIInChI=1S/C27H27NO4/c1-4-24(27(29)30-3)25-13-9-8-12-23(25)19-31-26-15-14-22(16-20(26)2)17-28-32-18-21-10-6-5-7-11-21/h4-17H,18-19H2,1-3H3
InChIKeyPNFDIOIWCNEPBI-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.70
Rot. Bonds9

About methyl 2-[2-[[2-methyl-4-(phenylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate

methyl 2-[2-[[2-methyl-4-(phenylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate (PubChem CID 173378443) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 2-[2-[[2-methyl-4-(phenylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-methyl-4-(phenylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate
PubChem CID173378443
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Namemethyl 2-[2-[[2-methyl-4-(phenylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate
SMILESCC=C(C(=O)OC)c1ccccc1COc1ccc(C=NOCc2ccccc2)cc1C
InChIInChI=1S/C27H27NO4/c1-4-24(27(29)30-3)25-13-9-8-12-23(25)19-31-26-15-14-22(16-20(26)2)17-28-32-18-21-10-6-5-7-11-21/h4-17H,18-19H2,1-3H3
InChIKeyPNFDIOIWCNEPBI-UHFFFAOYSA-N
XLogP5.70
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate
CID 11758709
methyl 2-[2-[[2,5-dimethyl-4-(oxiran-2-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate
CID 173378489
methyl 3-methoxy-2-[2-[[2-methoxy-5-(phenoxyiminomethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 123214825
2-[2-[[2,5-dimethyl-4-(pyridin-4-ylmethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 123341056
methyl (Z)-2-[2-[[3-[(E)-ethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531224
methyl (Z)-3-methoxy-2-[2-[[3-[(E)-2-phenoxyethoxyiminomethyl]phenoxy]methyl]phenyl]prop-2-enoate
CID 88531221
(E)-1-[3,4-bis(phenylmethoxy)phenyl]-N-[(4-methylphenyl)methoxy]methanimine
CID 6905782
N-methyl-2-[2-[(2-methylphenoxy)methyl]phenyl]but-2-enamide
CID 54096799
3-methoxy-2-[2-[[2-methyl-4-(nitrosomethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 123514267
methyl (Z)-2-[2-[[2,5-dimethyl-4-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531399
methyl (2E)-2-[2-[[(Z)-benzylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 90800488

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-methyl-4-(phenylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate?
The IUPAC name of methyl 2-[2-[[2-methyl-4-(phenylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate (CID 173378443) is methyl 2-[2-[[2-methyl-4-(phenylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate.
What is the SMILES notation for methyl 2-[2-[[2-methyl-4-(phenylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate?
The canonical SMILES for methyl 2-[2-[[2-methyl-4-(phenylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate is CC=C(C(=O)OC)c1ccccc1COc1ccc(C=NOCc2ccccc2)cc1C.
What is the InChIKey of methyl 2-[2-[[2-methyl-4-(phenylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate?
The InChIKey is PNFDIOIWCNEPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c1-4-24(27(29)30-3)25-13-9-8-12-23(25)19-31-26-15-14-22(16-20(26)2)17-28-32-18-21-10-6-5-7-11-21/h4-17H,18-19H2,1-3H3.
What are the key properties of methyl 2-[2-[[2-methyl-4-(phenylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate?
methyl 2-[2-[[2-methyl-4-(phenylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate has a molecular weight of 429.52 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-methyl-4-(phenylmethoxyiminomethyl)phenoxy]methyl]phenyl]but-2-enoate is sourced from PubChem (CID 173378443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).