methyl 3-cyclopropyl-3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate

C29H31NO5 — CID 123869827

IUPACmethyl 3-cyclopropyl-3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
SMILESCON=C(COc1ccc(COc2ccc(C(CC(=O)OC)C3CC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C29H31NO5/c1-32-29(31)18-27(22-10-11-22)23-12-16-26(17-13-23)34-19-21-8-14-25(15-9-21)35-20-28(30-33-2)24-6-4-3-5-7-24/h3-9,12-17,22,27H,10-11,18-20H2,1-2H3
InChIKeyBISXOVDZKDHCJG-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.75
Rot. Bonds12

About methyl 3-cyclopropyl-3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate

methyl 3-cyclopropyl-3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate (PubChem CID 123869827) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is methyl 3-cyclopropyl-3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
PubChem CID123869827
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Namemethyl 3-cyclopropyl-3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
SMILESCON=C(COc1ccc(COc2ccc(C(CC(=O)OC)C3CC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C29H31NO5/c1-32-29(31)18-27(22-10-11-22)23-12-16-26(17-13-23)34-19-21-8-14-25(15-9-21)35-20-28(30-33-2)24-6-4-3-5-7-24/h3-9,12-17,22,27H,10-11,18-20H2,1-2H3
InChIKeyBISXOVDZKDHCJG-UHFFFAOYSA-N
XLogP5.75
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-cyclopropyl-3-[4-[[4-[2-methoxyimino-2-(3-methylphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate
CID 123706931
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
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
sodium 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 56640355
methyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]-4-prop-2-enoxybut-3-enoate
CID 123219033
methyl 3-cyano-3-[4-[[3-fluoro-4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
CID 123349543
methyl 5-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-2-oxo-1,3-dioxolane-4-carboxylate
CID 87106347
3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640142
3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid
CID 87111511

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate?
The IUPAC name of methyl 3-cyclopropyl-3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate (CID 123869827) is methyl 3-cyclopropyl-3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-cyclopropyl-3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-cyclopropyl-3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate is CON=C(COc1ccc(COc2ccc(C(CC(=O)OC)C3CC3)cc2)cc1)c1ccccc1.
What is the InChIKey of methyl 3-cyclopropyl-3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate?
The InChIKey is BISXOVDZKDHCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO5/c1-32-29(31)18-27(22-10-11-22)23-12-16-26(17-13-23)34-19-21-8-14-25(15-9-21)35-20-28(30-33-2)24-6-4-3-5-7-24/h3-9,12-17,22,27H,10-11,18-20H2,1-2H3.
What are the key properties of methyl 3-cyclopropyl-3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate?
methyl 3-cyclopropyl-3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate has a molecular weight of 473.57 g/mol, XLogP of 5.75, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 123869827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).