methyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]-4-prop-2-enoxybut-3-enoate

C30H31NO6 — CID 123219033

IUPACmethyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]-4-prop-2-enoxybut-3-enoate
SMILESC=CCOC=C(CC(=O)OC)c1ccc(OCc2ccc(OCC(=NOC)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H31NO6/c1-4-18-35-21-26(19-30(32)33-2)24-12-16-28(17-13-24)36-20-23-10-14-27(15-11-23)37-22-29(31-34-3)25-8-6-5-7-9-25/h4-17,21H,1,18-20,22H2,2-3H3
InChIKeyZQVXUVDXERAUTC-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.80
Rot. Bonds14

About methyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]-4-prop-2-enoxybut-3-enoate

methyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]-4-prop-2-enoxybut-3-enoate (PubChem CID 123219033) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is methyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]-4-prop-2-enoxybut-3-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]-4-prop-2-enoxybut-3-enoate
PubChem CID123219033
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Namemethyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]-4-prop-2-enoxybut-3-enoate
SMILESC=CCOC=C(CC(=O)OC)c1ccc(OCc2ccc(OCC(=NOC)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H31NO6/c1-4-18-35-21-26(19-30(32)33-2)24-12-16-28(17-13-24)36-20-23-10-14-27(15-11-23)37-22-29(31-34-3)25-8-6-5-7-9-25/h4-17,21H,1,18-20,22H2,2-3H3
InChIKeyZQVXUVDXERAUTC-UHFFFAOYSA-N
XLogP5.80
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.80
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]-4-prop-2-enoxybut-3-enoate with MolForge

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Related Compounds

methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 86695725
(Z)-N-methoxy-2-[4-(phenoxymethyl)phenoxy]-1-phenylethanimine
CID 141330759
(3Z)-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-[(3E)-penta-1,3-dien-3-yl]oxyiminopropanoic acid
CID 88581465
methyl 3-cyclopropyl-3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
CID 123869827
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid
CID 56639772
benzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 88582976
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid
CID 88581379
ethyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]prop-2-enoate
CID 123759809
3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640142
methyl 5-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-2-oxo-1,3-dioxolane-4-carboxylate
CID 87106347
4-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-5-methyl-1,2-oxazole-3-carboxylic acid
CID 56640140
methyl 3-cyano-3-[4-[[3-fluoro-4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
CID 123349543

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]-4-prop-2-enoxybut-3-enoate?
The IUPAC name of methyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]-4-prop-2-enoxybut-3-enoate (CID 123219033) is methyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]-4-prop-2-enoxybut-3-enoate.
What is the SMILES notation for methyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]-4-prop-2-enoxybut-3-enoate?
The canonical SMILES for methyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]-4-prop-2-enoxybut-3-enoate is C=CCOC=C(CC(=O)OC)c1ccc(OCc2ccc(OCC(=NOC)c3ccccc3)cc2)cc1.
What is the InChIKey of methyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]-4-prop-2-enoxybut-3-enoate?
The InChIKey is ZQVXUVDXERAUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO6/c1-4-18-35-21-26(19-30(32)33-2)24-12-16-28(17-13-24)36-20-23-10-14-27(15-11-23)37-22-29(31-34-3)25-8-6-5-7-9-25/h4-17,21H,1,18-20,22H2,2-3H3.
What are the key properties of methyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]-4-prop-2-enoxybut-3-enoate?
methyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]-4-prop-2-enoxybut-3-enoate has a molecular weight of 501.58 g/mol, XLogP of 5.80, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]-4-prop-2-enoxybut-3-enoate is sourced from PubChem (CID 123219033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).