methyl 6-(hydroxyiminomethyl)-7,7-bis(4-methoxyphenyl)hept-6-enoate

C23H27NO5 — CID 139610660

IUPACmethyl 6-(hydroxyiminomethyl)-7,7-bis(4-methoxyphenyl)hept-6-enoate
SMILESCOC(=O)CCCCC(C=NO)=C(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C23H27NO5/c1-27-20-12-8-17(9-13-20)23(18-10-14-21(28-2)15-11-18)19(16-24-26)6-4-5-7-22(25)29-3/h8-16,26H,4-7H2,1-3H3
InChIKeyLQUGLQHXLDLAAQ-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.70
Rot. Bonds10

About methyl 6-(hydroxyiminomethyl)-7,7-bis(4-methoxyphenyl)hept-6-enoate

methyl 6-(hydroxyiminomethyl)-7,7-bis(4-methoxyphenyl)hept-6-enoate (PubChem CID 139610660) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is methyl 6-(hydroxyiminomethyl)-7,7-bis(4-methoxyphenyl)hept-6-enoate.

Molecular Properties

Compound Namemethyl 6-(hydroxyiminomethyl)-7,7-bis(4-methoxyphenyl)hept-6-enoate
PubChem CID139610660
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Namemethyl 6-(hydroxyiminomethyl)-7,7-bis(4-methoxyphenyl)hept-6-enoate
SMILESCOC(=O)CCCCC(C=NO)=C(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C23H27NO5/c1-27-20-12-8-17(9-13-20)23(18-10-14-21(28-2)15-11-18)19(16-24-26)6-4-5-7-22(25)29-3/h8-16,26H,4-7H2,1-3H3
InChIKeyLQUGLQHXLDLAAQ-UHFFFAOYSA-N
XLogP4.70
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-methoxyiminomethyl]-5,5-bis(4-methoxyphenyl)pent-4-enoate
CID 139610639
methyl 4-formyl-5,5-bis(4-methoxyphenyl)pent-4-enoate
CID 86169372
methyl (Z)-7-amino-7-(4-methoxyphenyl)hept-6-enoate
CID 163449176
bis(4-methoxyphenyl) octanedioate
CID 89115465
methyl 5,5-bis(4-methoxyphenyl)pent-4-enoate
CID 86169370
methyl 6-(4-methoxyphenyl)heptanoate
CID 174989555
4-O-[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 1-O-methyl butanedioate
CID 44543072
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
1-N',9-N'-bis(4-methoxybenzoyl)nonanedihydrazide
CID 3123941
N,N'-bis[1-(4-methoxyphenyl)ethylideneamino]octanediamide
CID 3411990
methyl 3-[(4-methoxybenzoyl)-methylamino]propanoate
CID 54980118
methyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate
CID 68632633

Frequently Asked Questions

What is the IUPAC name of methyl 6-(hydroxyiminomethyl)-7,7-bis(4-methoxyphenyl)hept-6-enoate?
The IUPAC name of methyl 6-(hydroxyiminomethyl)-7,7-bis(4-methoxyphenyl)hept-6-enoate (CID 139610660) is methyl 6-(hydroxyiminomethyl)-7,7-bis(4-methoxyphenyl)hept-6-enoate.
What is the SMILES notation for methyl 6-(hydroxyiminomethyl)-7,7-bis(4-methoxyphenyl)hept-6-enoate?
The canonical SMILES for methyl 6-(hydroxyiminomethyl)-7,7-bis(4-methoxyphenyl)hept-6-enoate is COC(=O)CCCCC(C=NO)=C(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of methyl 6-(hydroxyiminomethyl)-7,7-bis(4-methoxyphenyl)hept-6-enoate?
The InChIKey is LQUGLQHXLDLAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-27-20-12-8-17(9-13-20)23(18-10-14-21(28-2)15-11-18)19(16-24-26)6-4-5-7-22(25)29-3/h8-16,26H,4-7H2,1-3H3.
What are the key properties of methyl 6-(hydroxyiminomethyl)-7,7-bis(4-methoxyphenyl)hept-6-enoate?
methyl 6-(hydroxyiminomethyl)-7,7-bis(4-methoxyphenyl)hept-6-enoate has a molecular weight of 397.47 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(hydroxyiminomethyl)-7,7-bis(4-methoxyphenyl)hept-6-enoate is sourced from PubChem (CID 139610660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).