4-(4-bromophenyl)-3-ethenyl-2-[(Z)-prop-1-enyl]-1,4-benzoxazine

C19H16BrNO — CID 139317797

IUPAC4-(4-bromophenyl)-3-ethenyl-2-[(Z)-prop-1-enyl]-1,4-benzoxazine
SMILESC=CC1=C(/C=C\C)Oc2ccccc2N1c1ccc(Br)cc1
InChIInChI=1S/C19H16BrNO/c1-3-7-18-16(4-2)21(15-12-10-14(20)11-13-15)17-8-5-6-9-19(17)22-18/h3-13H,2H2,1H3/b7-3-
InChIKeyULVPEOKBXUZDDS-CLTKARDFSA-N
MW354.25 g/mol
LogP5.95
Rot. Bonds3

About 4-(4-bromophenyl)-3-ethenyl-2-[(Z)-prop-1-enyl]-1,4-benzoxazine

4-(4-bromophenyl)-3-ethenyl-2-[(Z)-prop-1-enyl]-1,4-benzoxazine (PubChem CID 139317797) has the molecular formula C19H16BrNO and a molecular weight of 354.25 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-ethenyl-2-[(Z)-prop-1-enyl]-1,4-benzoxazine.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-ethenyl-2-[(Z)-prop-1-enyl]-1,4-benzoxazine
PubChem CID139317797
Molecular FormulaC19H16BrNO
Molecular Weight354.25 g/mol
Exact Mass353.04
IUPAC Name4-(4-bromophenyl)-3-ethenyl-2-[(Z)-prop-1-enyl]-1,4-benzoxazine
SMILESC=CC1=C(/C=C\C)Oc2ccccc2N1c1ccc(Br)cc1
InChIInChI=1S/C19H16BrNO/c1-3-7-18-16(4-2)21(15-12-10-14(20)11-13-15)17-8-5-6-9-19(17)22-18/h3-13H,2H2,1H3/b7-3-
InChIKeyULVPEOKBXUZDDS-CLTKARDFSA-N
XLogP5.95
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.25
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-ethenyl-2-[(Z)-prop-1-enyl]-1,4-benzoxazine?
The IUPAC name of 4-(4-bromophenyl)-3-ethenyl-2-[(Z)-prop-1-enyl]-1,4-benzoxazine (CID 139317797) is 4-(4-bromophenyl)-3-ethenyl-2-[(Z)-prop-1-enyl]-1,4-benzoxazine.
What is the SMILES notation for 4-(4-bromophenyl)-3-ethenyl-2-[(Z)-prop-1-enyl]-1,4-benzoxazine?
The canonical SMILES for 4-(4-bromophenyl)-3-ethenyl-2-[(Z)-prop-1-enyl]-1,4-benzoxazine is C=CC1=C(/C=C\C)Oc2ccccc2N1c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-ethenyl-2-[(Z)-prop-1-enyl]-1,4-benzoxazine?
The InChIKey is ULVPEOKBXUZDDS-CLTKARDFSA-N. The full InChI is InChI=1S/C19H16BrNO/c1-3-7-18-16(4-2)21(15-12-10-14(20)11-13-15)17-8-5-6-9-19(17)22-18/h3-13H,2H2,1H3/b7-3-.
What are the key properties of 4-(4-bromophenyl)-3-ethenyl-2-[(Z)-prop-1-enyl]-1,4-benzoxazine?
4-(4-bromophenyl)-3-ethenyl-2-[(Z)-prop-1-enyl]-1,4-benzoxazine has a molecular weight of 354.25 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-ethenyl-2-[(Z)-prop-1-enyl]-1,4-benzoxazine is sourced from PubChem (CID 139317797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).