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

C30H33NO5 — CID 123706931

IUPACmethyl 3-cyclopropyl-3-[4-[[4-[2-methoxyimino-2-(3-methylphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate
SMILESCON=C(COc1ccc(COc2ccc(C(CC(=O)OC)C3CC3)cc2)cc1)c1cccc(C)c1
InChIInChI=1S/C30H33NO5/c1-21-5-4-6-25(17-21)29(31-34-3)20-36-26-13-7-22(8-14-26)19-35-27-15-11-24(12-16-27)28(23-9-10-23)18-30(32)33-2/h4-8,11-17,23,28H,9-10,18-20H2,1-3H3
InChIKeySMPKXMUZGOHIFR-UHFFFAOYSA-N
MW487.60 g/mol
LogP6.06
Rot. Bonds12

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

methyl 3-cyclopropyl-3-[4-[[4-[2-methoxyimino-2-(3-methylphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate (PubChem CID 123706931) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is methyl 3-cyclopropyl-3-[4-[[4-[2-methoxyimino-2-(3-methylphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-3-[4-[[4-[2-methoxyimino-2-(3-methylphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate
PubChem CID123706931
Molecular FormulaC30H33NO5
Molecular Weight487.60 g/mol
Exact Mass487.24
IUPAC Namemethyl 3-cyclopropyl-3-[4-[[4-[2-methoxyimino-2-(3-methylphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate
SMILESCON=C(COc1ccc(COc2ccc(C(CC(=O)OC)C3CC3)cc2)cc1)c1cccc(C)c1
InChIInChI=1S/C30H33NO5/c1-21-5-4-6-25(17-21)29(31-34-3)20-36-26-13-7-22(8-14-26)19-35-27-15-11-24(12-16-27)28(23-9-10-23)18-30(32)33-2/h4-8,11-17,23,28H,9-10,18-20H2,1-3H3
InChIKeySMPKXMUZGOHIFR-UHFFFAOYSA-N
XLogP6.06
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.06
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-phenylethoxy)phenyl]methoxy]phenyl]propanoate
CID 123869827
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]-3-phenylpropanoic acid
CID 56639772
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
methyl 3-cyano-3-[4-[[3-fluoro-4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
CID 123349543
methyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]-4-prop-2-enoxybut-3-enoate
CID 123219033
sodium 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 56640355
3-amino-3-[4-[[4-[(2E)-2-cyclopropyl-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 88581470
3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid
CID 86695752
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-(3-methylphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate?
The IUPAC name of methyl 3-cyclopropyl-3-[4-[[4-[2-methoxyimino-2-(3-methylphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate (CID 123706931) is methyl 3-cyclopropyl-3-[4-[[4-[2-methoxyimino-2-(3-methylphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-cyclopropyl-3-[4-[[4-[2-methoxyimino-2-(3-methylphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-cyclopropyl-3-[4-[[4-[2-methoxyimino-2-(3-methylphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate is CON=C(COc1ccc(COc2ccc(C(CC(=O)OC)C3CC3)cc2)cc1)c1cccc(C)c1.
What is the InChIKey of methyl 3-cyclopropyl-3-[4-[[4-[2-methoxyimino-2-(3-methylphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate?
The InChIKey is SMPKXMUZGOHIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO5/c1-21-5-4-6-25(17-21)29(31-34-3)20-36-26-13-7-22(8-14-26)19-35-27-15-11-24(12-16-27)28(23-9-10-23)18-30(32)33-2/h4-8,11-17,23,28H,9-10,18-20H2,1-3H3.
What are the key properties of methyl 3-cyclopropyl-3-[4-[[4-[2-methoxyimino-2-(3-methylphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate?
methyl 3-cyclopropyl-3-[4-[[4-[2-methoxyimino-2-(3-methylphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate has a molecular weight of 487.60 g/mol, XLogP of 6.06, 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-(3-methylphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 123706931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).