butyl (Z)-4-oxo-5-[4-[[(Z)-4-oxopent-2-enoyl]amino]phenyl]pent-2-enoate

C20H23NO5 — CID 161229544

IUPACbutyl (Z)-4-oxo-5-[4-[[(Z)-4-oxopent-2-enoyl]amino]phenyl]pent-2-enoate
SMILESCCCCOC(=O)/C=C\C(=O)Cc1ccc(NC(=O)/C=C\C(C)=O)cc1
InChIInChI=1S/C20H23NO5/c1-3-4-13-26-20(25)12-10-18(23)14-16-6-8-17(9-7-16)21-19(24)11-5-15(2)22/h5-12H,3-4,13-14H2,1-2H3,(H,21,24)/b11-5-,12-10-
InChIKeyHTXGBTAGXSZOBQ-KGMNBLMWSA-N
MW357.41 g/mol
LogP2.78
Rot. Bonds10

About butyl (Z)-4-oxo-5-[4-[[(Z)-4-oxopent-2-enoyl]amino]phenyl]pent-2-enoate

butyl (Z)-4-oxo-5-[4-[[(Z)-4-oxopent-2-enoyl]amino]phenyl]pent-2-enoate (PubChem CID 161229544) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is butyl (Z)-4-oxo-5-[4-[[(Z)-4-oxopent-2-enoyl]amino]phenyl]pent-2-enoate.

Molecular Properties

Compound Namebutyl (Z)-4-oxo-5-[4-[[(Z)-4-oxopent-2-enoyl]amino]phenyl]pent-2-enoate
PubChem CID161229544
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Namebutyl (Z)-4-oxo-5-[4-[[(Z)-4-oxopent-2-enoyl]amino]phenyl]pent-2-enoate
SMILESCCCCOC(=O)/C=C\C(=O)Cc1ccc(NC(=O)/C=C\C(C)=O)cc1
InChIInChI=1S/C20H23NO5/c1-3-4-13-26-20(25)12-10-18(23)14-16-6-8-17(9-7-16)21-19(24)11-5-15(2)22/h5-12H,3-4,13-14H2,1-2H3,(H,21,24)/b11-5-,12-10-
InChIKeyHTXGBTAGXSZOBQ-KGMNBLMWSA-N
XLogP2.78
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl (Z)-4-oxo-5-[4-[[(Z)-4-oxopent-2-enoyl]amino]phenyl]pent-2-enoate with MolForge

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Related Compounds

hexyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate
CID 139644323
octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate
CID 91713083
ethyl (Z)-5-[4-[[(Z)-4-cyclopropyloxy-4-oxobut-2-enoyl]amino]phenyl]-4-oxopent-2-enoate
CID 158635940
4-(4-butoxyanilino)-4-oxobut-2-enoate
CID 6999371
butyl 4-[[(Z)-but-2-enoyl]amino]benzoate
CID 97305674
butyl 4-(but-2-enoylamino)benzoate
CID 73010674
(Z)-4-oxo-5-[4-[[(Z)-4-oxobut-2-enoyl]amino]phenyl]pent-2-enoic acid
CID 157202015
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
CID 57489595
CID 57489595
ethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4939903
butyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 139670311
hexyl (Z)-4-(methylamino)-4-oxobut-2-enoate
CID 139644335

Frequently Asked Questions

What is the IUPAC name of butyl (Z)-4-oxo-5-[4-[[(Z)-4-oxopent-2-enoyl]amino]phenyl]pent-2-enoate?
The IUPAC name of butyl (Z)-4-oxo-5-[4-[[(Z)-4-oxopent-2-enoyl]amino]phenyl]pent-2-enoate (CID 161229544) is butyl (Z)-4-oxo-5-[4-[[(Z)-4-oxopent-2-enoyl]amino]phenyl]pent-2-enoate.
What is the SMILES notation for butyl (Z)-4-oxo-5-[4-[[(Z)-4-oxopent-2-enoyl]amino]phenyl]pent-2-enoate?
The canonical SMILES for butyl (Z)-4-oxo-5-[4-[[(Z)-4-oxopent-2-enoyl]amino]phenyl]pent-2-enoate is CCCCOC(=O)/C=C\C(=O)Cc1ccc(NC(=O)/C=C\C(C)=O)cc1.
What is the InChIKey of butyl (Z)-4-oxo-5-[4-[[(Z)-4-oxopent-2-enoyl]amino]phenyl]pent-2-enoate?
The InChIKey is HTXGBTAGXSZOBQ-KGMNBLMWSA-N. The full InChI is InChI=1S/C20H23NO5/c1-3-4-13-26-20(25)12-10-18(23)14-16-6-8-17(9-7-16)21-19(24)11-5-15(2)22/h5-12H,3-4,13-14H2,1-2H3,(H,21,24)/b11-5-,12-10-.
What are the key properties of butyl (Z)-4-oxo-5-[4-[[(Z)-4-oxopent-2-enoyl]amino]phenyl]pent-2-enoate?
butyl (Z)-4-oxo-5-[4-[[(Z)-4-oxopent-2-enoyl]amino]phenyl]pent-2-enoate has a molecular weight of 357.41 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z)-4-oxo-5-[4-[[(Z)-4-oxopent-2-enoyl]amino]phenyl]pent-2-enoate is sourced from PubChem (CID 161229544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).