(E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid

C16H19NO5 — CID 82155527

IUPAC(E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid
SMILESCCCCN1C(=O)COc2c(OC)cc(/C=C/C(=O)O)cc21
InChIInChI=1S/C16H19NO5/c1-3-4-7-17-12-8-11(5-6-15(19)20)9-13(21-2)16(12)22-10-14(17)18/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,19,20)/b6-5+
InChIKeyFZJNVIVGDMWBFJ-AATRIKPKSA-N
MW305.33 g/mol
LogP2.32
Rot. Bonds6

About (E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid

(E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid (PubChem CID 82155527) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid
PubChem CID82155527
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid
SMILESCCCCN1C(=O)COc2c(OC)cc(/C=C/C(=O)O)cc21
InChIInChI=1S/C16H19NO5/c1-3-4-7-17-12-8-11(5-6-15(19)20)9-13(21-2)16(12)22-10-14(17)18/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,19,20)/b6-5+
InChIKeyFZJNVIVGDMWBFJ-AATRIKPKSA-N
XLogP2.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one
CID 82155558
(E)-3-(8-ethoxy-3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)prop-2-enoic acid
CID 82155925
3-(4-butyl-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 141429039
3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82155916
2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 82155498
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
methyl 8-iodo-3-oxo-4-pentyl-1,4-benzoxazine-6-carboxylate
CID 58966637
(E)-3-[4-(cyanomethyl)-8-methoxy-2-methyl-3-oxo-1,4-benzoxazin-6-yl]prop-2-enoic acid
CID 82155613
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine
CID 155093301
4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338226
4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one
CID 82155629

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid (CID 82155527) is (E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid is CCCCN1C(=O)COc2c(OC)cc(/C=C/C(=O)O)cc21.
What is the InChIKey of (E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid?
The InChIKey is FZJNVIVGDMWBFJ-AATRIKPKSA-N. The full InChI is InChI=1S/C16H19NO5/c1-3-4-7-17-12-8-11(5-6-15(19)20)9-13(21-2)16(12)22-10-14(17)18/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,19,20)/b6-5+.
What are the key properties of (E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid?
(E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid has a molecular weight of 305.33 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid is sourced from PubChem (CID 82155527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).