methyl 4-[5-ethoxy-4-(4-methoxyanilino)-3-[2-(methoxymethoxy)ethyl]-5-oxopent-1-en-2-yl]benzoate

C26H33NO7 — CID 101452632

IUPACmethyl 4-[5-ethoxy-4-(4-methoxyanilino)-3-[2-(methoxymethoxy)ethyl]-5-oxopent-1-en-2-yl]benzoate
SMILESC=C(c1ccc(C(=O)OC)cc1)C(CCOCOC)C(Nc1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C26H33NO7/c1-6-34-26(29)24(27-21-11-13-22(31-4)14-12-21)23(15-16-33-17-30-3)18(2)19-7-9-20(10-8-19)25(28)32-5/h7-14,23-24,27H,2,6,15-17H2,1,3-5H3
InChIKeyDBHBEKYVWNJIIP-UHFFFAOYSA-N
MW471.55 g/mol
LogP4.17
Rot. Bonds14

About methyl 4-[5-ethoxy-4-(4-methoxyanilino)-3-[2-(methoxymethoxy)ethyl]-5-oxopent-1-en-2-yl]benzoate

methyl 4-[5-ethoxy-4-(4-methoxyanilino)-3-[2-(methoxymethoxy)ethyl]-5-oxopent-1-en-2-yl]benzoate (PubChem CID 101452632) has the molecular formula C26H33NO7 and a molecular weight of 471.55 g/mol. Its IUPAC name is methyl 4-[5-ethoxy-4-(4-methoxyanilino)-3-[2-(methoxymethoxy)ethyl]-5-oxopent-1-en-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-ethoxy-4-(4-methoxyanilino)-3-[2-(methoxymethoxy)ethyl]-5-oxopent-1-en-2-yl]benzoate
PubChem CID101452632
Molecular FormulaC26H33NO7
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Namemethyl 4-[5-ethoxy-4-(4-methoxyanilino)-3-[2-(methoxymethoxy)ethyl]-5-oxopent-1-en-2-yl]benzoate
SMILESC=C(c1ccc(C(=O)OC)cc1)C(CCOCOC)C(Nc1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C26H33NO7/c1-6-34-26(29)24(27-21-11-13-22(31-4)14-12-21)23(15-16-33-17-30-3)18(2)19-7-9-20(10-8-19)25(28)32-5/h7-14,23-24,27H,2,6,15-17H2,1,3-5H3
InChIKeyDBHBEKYVWNJIIP-UHFFFAOYSA-N
XLogP4.17
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-[5-ethoxy-4-(4-methoxyanilino)-3-[2-(methoxymethoxy)ethyl]-5-oxopent-1-en-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-5-ethylnon-1-en-2-yl]benzoate
CID 101452633
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
ethyl 4-methoxy-2-(4-methoxyanilino)-3-methylbutanoate
CID 116502005
ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate
CID 134918536
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018
ethyl (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate
CID 90747812
ethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate
CID 75046363
ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate
CID 24805796
ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hept-6-enoate
CID 134918506
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-[(5-amino-1-methoxypentan-2-yl)amino]benzoate
CID 103387754

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-ethoxy-4-(4-methoxyanilino)-3-[2-(methoxymethoxy)ethyl]-5-oxopent-1-en-2-yl]benzoate?
The IUPAC name of methyl 4-[5-ethoxy-4-(4-methoxyanilino)-3-[2-(methoxymethoxy)ethyl]-5-oxopent-1-en-2-yl]benzoate (CID 101452632) is methyl 4-[5-ethoxy-4-(4-methoxyanilino)-3-[2-(methoxymethoxy)ethyl]-5-oxopent-1-en-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-ethoxy-4-(4-methoxyanilino)-3-[2-(methoxymethoxy)ethyl]-5-oxopent-1-en-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-ethoxy-4-(4-methoxyanilino)-3-[2-(methoxymethoxy)ethyl]-5-oxopent-1-en-2-yl]benzoate is C=C(c1ccc(C(=O)OC)cc1)C(CCOCOC)C(Nc1ccc(OC)cc1)C(=O)OCC.
What is the InChIKey of methyl 4-[5-ethoxy-4-(4-methoxyanilino)-3-[2-(methoxymethoxy)ethyl]-5-oxopent-1-en-2-yl]benzoate?
The InChIKey is DBHBEKYVWNJIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO7/c1-6-34-26(29)24(27-21-11-13-22(31-4)14-12-21)23(15-16-33-17-30-3)18(2)19-7-9-20(10-8-19)25(28)32-5/h7-14,23-24,27H,2,6,15-17H2,1,3-5H3.
What are the key properties of methyl 4-[5-ethoxy-4-(4-methoxyanilino)-3-[2-(methoxymethoxy)ethyl]-5-oxopent-1-en-2-yl]benzoate?
methyl 4-[5-ethoxy-4-(4-methoxyanilino)-3-[2-(methoxymethoxy)ethyl]-5-oxopent-1-en-2-yl]benzoate has a molecular weight of 471.55 g/mol, XLogP of 4.17, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-ethoxy-4-(4-methoxyanilino)-3-[2-(methoxymethoxy)ethyl]-5-oxopent-1-en-2-yl]benzoate is sourced from PubChem (CID 101452632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).