dimethyl 2-[(4-hydroxy-3,5-dipropoxyphenyl)methylidene]propanedioate

C18H24O7 — CID 134518346

IUPACdimethyl 2-[(4-hydroxy-3,5-dipropoxyphenyl)methylidene]propanedioate
SMILESCCCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCCC)c1O
InChIInChI=1S/C18H24O7/c1-5-7-24-14-10-12(11-15(16(14)19)25-8-6-2)9-13(17(20)22-3)18(21)23-4/h9-11,19H,5-8H2,1-4H3
InChIKeyNMENYABRJWHVRY-UHFFFAOYSA-N
MW352.38 g/mol
LogP2.70
Rot. Bonds9

About dimethyl 2-[(4-hydroxy-3,5-dipropoxyphenyl)methylidene]propanedioate

dimethyl 2-[(4-hydroxy-3,5-dipropoxyphenyl)methylidene]propanedioate (PubChem CID 134518346) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is dimethyl 2-[(4-hydroxy-3,5-dipropoxyphenyl)methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4-hydroxy-3,5-dipropoxyphenyl)methylidene]propanedioate
PubChem CID134518346
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Namedimethyl 2-[(4-hydroxy-3,5-dipropoxyphenyl)methylidene]propanedioate
SMILESCCCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCCC)c1O
InChIInChI=1S/C18H24O7/c1-5-7-24-14-10-12(11-15(16(14)19)25-8-6-2)9-13(17(20)22-3)18(21)23-4/h9-11,19H,5-8H2,1-4H3
InChIKeyNMENYABRJWHVRY-UHFFFAOYSA-N
XLogP2.70
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

propyl (2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxopentanoate
CID 25012932
didodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
CID 10167699
pentyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxobutanoate
CID 69098741
bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
CID 10163591
methyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate
CID 2688356
2-[2,6-dichloro-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid
CID 126069972
(E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid
CID 22024909
dimethyl 2-[(6-methyl-3-pyridinyl)methylidene]propanedioate
CID 138963152
dimethyl 2-[[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]propanedioate
CID 126071501
methyl (Z)-3-(3-butoxy-4-iodophenyl)-2-ethoxyprop-2-enoate
CID 86626090
ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-methylprop-2-enoate
CID 67318536
methyl 2-benzylidene-3-oxopentanoate
CID 71420847

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-hydroxy-3,5-dipropoxyphenyl)methylidene]propanedioate?
The IUPAC name of dimethyl 2-[(4-hydroxy-3,5-dipropoxyphenyl)methylidene]propanedioate (CID 134518346) is dimethyl 2-[(4-hydroxy-3,5-dipropoxyphenyl)methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(4-hydroxy-3,5-dipropoxyphenyl)methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(4-hydroxy-3,5-dipropoxyphenyl)methylidene]propanedioate is CCCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCCC)c1O.
What is the InChIKey of dimethyl 2-[(4-hydroxy-3,5-dipropoxyphenyl)methylidene]propanedioate?
The InChIKey is NMENYABRJWHVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O7/c1-5-7-24-14-10-12(11-15(16(14)19)25-8-6-2)9-13(17(20)22-3)18(21)23-4/h9-11,19H,5-8H2,1-4H3.
What are the key properties of dimethyl 2-[(4-hydroxy-3,5-dipropoxyphenyl)methylidene]propanedioate?
dimethyl 2-[(4-hydroxy-3,5-dipropoxyphenyl)methylidene]propanedioate has a molecular weight of 352.38 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-hydroxy-3,5-dipropoxyphenyl)methylidene]propanedioate is sourced from PubChem (CID 134518346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).