2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3,1-benzoxazin-4-one

C20H16ClNO4 — CID 9035122

IUPAC2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3,1-benzoxazin-4-one
SMILESC=CCOc1ccc(/C=C(\Cl)c2nc3ccccc3c(=O)o2)cc1OC
InChIInChI=1S/C20H16ClNO4/c1-3-10-25-17-9-8-13(12-18(17)24-2)11-15(21)19-22-16-7-5-4-6-14(16)20(23)26-19/h3-9,11-12H,1,10H2,2H3/b15-11-
InChIKeyMYFBZMURDGVZLF-PTNGSMBKSA-N
MW369.80 g/mol
LogP4.50
Rot. Bonds6

About 2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3,1-benzoxazin-4-one

2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3,1-benzoxazin-4-one (PubChem CID 9035122) has the molecular formula C20H16ClNO4 and a molecular weight of 369.80 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3,1-benzoxazin-4-one
PubChem CID9035122
Molecular FormulaC20H16ClNO4
Molecular Weight369.80 g/mol
Exact Mass369.08
IUPAC Name2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3,1-benzoxazin-4-one
SMILESC=CCOc1ccc(/C=C(\Cl)c2nc3ccccc3c(=O)o2)cc1OC
InChIInChI=1S/C20H16ClNO4/c1-3-10-25-17-9-8-13(12-18(17)24-2)11-15(21)19-22-16-7-5-4-6-14(16)20(23)26-19/h3-9,11-12H,1,10H2,2H3/b15-11-
InChIKeyMYFBZMURDGVZLF-PTNGSMBKSA-N
XLogP4.50
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-1-chloro-2-[4-(difluoromethoxy)-3-ethoxyphenyl]ethenyl]-3,1-benzoxazin-4-one
CID 9035275
2-[(Z)-1-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one
CID 135574152
2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-5-phenyl-1,3,4-oxadiazole
CID 9447353
6-chloro-2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135811921
2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one
CID 135574151
5-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 9041813
2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]quinoline-4-carboxylate
CID 8020196
2-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,1-benzoxazin-4-one
CID 9034901
2-[(Z)-1-chloro-2-[4-(difluoromethoxy)-3,5-dimethylphenyl]ethenyl]-3,1-benzoxazin-4-one
CID 9035263
2-benzamido-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 4768649
3-(3-methoxy-4-prop-2-enoxyphenyl)-2-methylprop-2-en-1-ol
CID 79334099
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]sulfanylacetate
CID 9035959

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3,1-benzoxazin-4-one (CID 9035122) is 2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3,1-benzoxazin-4-one is C=CCOc1ccc(/C=C(\Cl)c2nc3ccccc3c(=O)o2)cc1OC.
What is the InChIKey of 2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3,1-benzoxazin-4-one?
The InChIKey is MYFBZMURDGVZLF-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H16ClNO4/c1-3-10-25-17-9-8-13(12-18(17)24-2)11-15(21)19-22-16-7-5-4-6-14(16)20(23)26-19/h3-9,11-12H,1,10H2,2H3/b15-11-.
What are the key properties of 2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3,1-benzoxazin-4-one?
2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3,1-benzoxazin-4-one has a molecular weight of 369.80 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 9035122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).