diethyl 2-[[4-(2-methylpropoxy)phenyl]methylidene]butanedioate

C19H26O5 — CID 176898205

IUPACdiethyl 2-[[4-(2-methylpropoxy)phenyl]methylidene]butanedioate
SMILESCCOC(=O)CC(=Cc1ccc(OCC(C)C)cc1)C(=O)OCC
InChIInChI=1S/C19H26O5/c1-5-22-18(20)12-16(19(21)23-6-2)11-15-7-9-17(10-8-15)24-13-14(3)4/h7-11,14H,5-6,12-13H2,1-4H3
InChIKeyNYQQTFMCALAANR-UHFFFAOYSA-N
MW334.41 g/mol
LogP3.62
Rot. Bonds9

About diethyl 2-[[4-(2-methylpropoxy)phenyl]methylidene]butanedioate

diethyl 2-[[4-(2-methylpropoxy)phenyl]methylidene]butanedioate (PubChem CID 176898205) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is diethyl 2-[[4-(2-methylpropoxy)phenyl]methylidene]butanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-(2-methylpropoxy)phenyl]methylidene]butanedioate
PubChem CID176898205
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Namediethyl 2-[[4-(2-methylpropoxy)phenyl]methylidene]butanedioate
SMILESCCOC(=O)CC(=Cc1ccc(OCC(C)C)cc1)C(=O)OCC
InChIInChI=1S/C19H26O5/c1-5-22-18(20)12-16(19(21)23-6-2)11-15-7-9-17(10-8-15)24-13-14(3)4/h7-11,14H,5-6,12-13H2,1-4H3
InChIKeyNYQQTFMCALAANR-UHFFFAOYSA-N
XLogP3.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(4-chlorophenyl)methylidene]butanedioate
CID 85409409
1-(2-methylprop-1-enyl)-4-(2-methylpropoxy)benzene
CID 20609364
ethyl 2-[[4-(2-methylpropoxy)phenyl]sulfonylamino]acetate
CID 60817579
diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate
CID 176898227
diethyl 2-(3-methylbutylidene)butanedioate
CID 87709740
3-[4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 131842632
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate
CID 177384775
ethyl 2-[[4-(2-methylpropoxy)benzoyl]amino]propanoate
CID 61343512
1-O-(2-methylbutyl) 3-O-(2-methylpropyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate
CID 146213456
ethyl 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoate
CID 17097553
4-(2-methylpropoxy)-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4937273

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-(2-methylpropoxy)phenyl]methylidene]butanedioate?
The IUPAC name of diethyl 2-[[4-(2-methylpropoxy)phenyl]methylidene]butanedioate (CID 176898205) is diethyl 2-[[4-(2-methylpropoxy)phenyl]methylidene]butanedioate.
What is the SMILES notation for diethyl 2-[[4-(2-methylpropoxy)phenyl]methylidene]butanedioate?
The canonical SMILES for diethyl 2-[[4-(2-methylpropoxy)phenyl]methylidene]butanedioate is CCOC(=O)CC(=Cc1ccc(OCC(C)C)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-(2-methylpropoxy)phenyl]methylidene]butanedioate?
The InChIKey is NYQQTFMCALAANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5/c1-5-22-18(20)12-16(19(21)23-6-2)11-15-7-9-17(10-8-15)24-13-14(3)4/h7-11,14H,5-6,12-13H2,1-4H3.
What are the key properties of diethyl 2-[[4-(2-methylpropoxy)phenyl]methylidene]butanedioate?
diethyl 2-[[4-(2-methylpropoxy)phenyl]methylidene]butanedioate has a molecular weight of 334.41 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-(2-methylpropoxy)phenyl]methylidene]butanedioate is sourced from PubChem (CID 176898205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).