benzyl N-[4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enyl]carbamate

C20H20N2O4 — CID 170494801

IUPACbenzyl N-[4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enyl]carbamate
SMILESO=C1COc2cc(C=CCCNC(=O)OCc3ccccc3)ccc2N1
InChIInChI=1S/C20H20N2O4/c23-19-14-25-18-12-15(9-10-17(18)22-19)6-4-5-11-21-20(24)26-13-16-7-2-1-3-8-16/h1-4,6-10,12H,5,11,13-14H2,(H,21,24)(H,22,23)
InChIKeyFLIYFVFJWROCLG-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.35
Rot. Bonds6

About benzyl N-[4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enyl]carbamate

benzyl N-[4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enyl]carbamate (PubChem CID 170494801) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is benzyl N-[4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enyl]carbamate
PubChem CID170494801
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namebenzyl N-[4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enyl]carbamate
SMILESO=C1COc2cc(C=CCCNC(=O)OCc3ccccc3)ccc2N1
InChIInChI=1S/C20H20N2O4/c23-19-14-25-18-12-15(9-10-17(18)22-19)6-4-5-11-21-20(24)26-13-16-7-2-1-3-8-16/h1-4,6-10,12H,5,11,13-14H2,(H,21,24)(H,22,23)
InChIKeyFLIYFVFJWROCLG-UHFFFAOYSA-N
XLogP3.35
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170494202
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494375
benzyl N-[4-(1H-indol-5-yl)but-3-enyl]carbamate
CID 170494186
benzyl N-[4-(1-benzofuran-5-yl)but-3-enyl]carbamate
CID 170494167
3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
benzyl N-[4-(3-piperazin-1-ylphenyl)but-3-enyl]carbamate
CID 170494832
benzyl N-[4-(3-trimethylsilylphenyl)but-3-enyl]carbamate
CID 170494266
2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494554
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
benzyl N-[3,4-dihydroxy-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butyl]carbamate
CID 171889208

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enyl]carbamate (CID 170494801) is benzyl N-[4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enyl]carbamate is O=C1COc2cc(C=CCCNC(=O)OCc3ccccc3)ccc2N1.
What is the InChIKey of benzyl N-[4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enyl]carbamate?
The InChIKey is FLIYFVFJWROCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c23-19-14-25-18-12-15(9-10-17(18)22-19)6-4-5-11-21-20(24)26-13-16-7-2-1-3-8-16/h1-4,6-10,12H,5,11,13-14H2,(H,21,24)(H,22,23).
What are the key properties of benzyl N-[4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enyl]carbamate?
benzyl N-[4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enyl]carbamate has a molecular weight of 352.39 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enyl]carbamate is sourced from PubChem (CID 170494801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).