(2E)-N-butyl-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]propanamide

C18H21NO5 — CID 54737468

IUPAC(2E)-N-butyl-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]propanamide
SMILESCCCCNC(=O)/C(C)=C1/OC(=O)C(c2ccc(OC)cc2)=C1O
InChIInChI=1S/C18H21NO5/c1-4-5-10-19-17(21)11(2)16-15(20)14(18(22)24-16)12-6-8-13(23-3)9-7-12/h6-9,20H,4-5,10H2,1-3H3,(H,19,21)/b16-11+
InChIKeyGVMBTXWZAVACMS-LFIBNONCSA-N
MW331.37 g/mol
LogP2.71
Rot. Bonds6

About (2E)-N-butyl-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]propanamide

(2E)-N-butyl-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]propanamide (PubChem CID 54737468) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is (2E)-N-butyl-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]propanamide.

Molecular Properties

Compound Name(2E)-N-butyl-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]propanamide
PubChem CID54737468
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name(2E)-N-butyl-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]propanamide
SMILESCCCCNC(=O)/C(C)=C1/OC(=O)C(c2ccc(OC)cc2)=C1O
InChIInChI=1S/C18H21NO5/c1-4-5-10-19-17(21)11(2)16-15(20)14(18(22)24-16)12-6-8-13(23-3)9-7-12/h6-9,20H,4-5,10H2,1-3H3,(H,19,21)/b16-11+
InChIKeyGVMBTXWZAVACMS-LFIBNONCSA-N
XLogP2.71
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
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'}

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Related Compounds

(2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-N-methoxy-N-methylpropanamide
CID 54737471
(Z)-2-acetamido-N-butyl-3-(4-methoxyphenyl)prop-2-enamide
CID 102005340
N-butyl-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 3244327
N-butyl-3-(4-methoxyphenyl)prop-2-ynamide
CID 50917907
(2S)-N-butyl-2-(4-methoxyphenoxy)propanamide
CID 42082748
4-amino-N-butyl-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide
CID 52906123
methyl 2-[3-methoxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate
CID 632599
4-methoxy-N-pentylbenzamide
CID 3113360
[4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate
CID 100978382
3-hydroxy-4-(4-methoxyphenyl)pyran-2,5-dione
CID 583985
4-methoxy-N-nonylbenzamide
CID 3557385
N-hexyl-4-methoxy(11C)benzamide
CID 177422178

Frequently Asked Questions

What is the IUPAC name of (2E)-N-butyl-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]propanamide?
The IUPAC name of (2E)-N-butyl-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]propanamide (CID 54737468) is (2E)-N-butyl-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]propanamide.
What is the SMILES notation for (2E)-N-butyl-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]propanamide?
The canonical SMILES for (2E)-N-butyl-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]propanamide is CCCCNC(=O)/C(C)=C1/OC(=O)C(c2ccc(OC)cc2)=C1O.
What is the InChIKey of (2E)-N-butyl-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]propanamide?
The InChIKey is GVMBTXWZAVACMS-LFIBNONCSA-N. The full InChI is InChI=1S/C18H21NO5/c1-4-5-10-19-17(21)11(2)16-15(20)14(18(22)24-16)12-6-8-13(23-3)9-7-12/h6-9,20H,4-5,10H2,1-3H3,(H,19,21)/b16-11+.
What are the key properties of (2E)-N-butyl-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]propanamide?
(2E)-N-butyl-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]propanamide has a molecular weight of 331.37 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-butyl-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]propanamide is sourced from PubChem (CID 54737468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).