2-[3-(4-chlorophenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one

C17H12ClNO3 — CID 141357459

IUPAC2-[3-(4-chlorophenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
SMILESO=C(C=Cc1ccc(Cl)cc1)C1Oc2ccccc2NC1=O
InChIInChI=1S/C17H12ClNO3/c18-12-8-5-11(6-9-12)7-10-14(20)16-17(21)19-13-3-1-2-4-15(13)22-16/h1-10,16H,(H,19,21)
InChIKeyRYVINRWDPBGBEX-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.32
Rot. Bonds3

About 2-[3-(4-chlorophenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one

2-[3-(4-chlorophenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 141357459) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
PubChem CID141357459
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name2-[3-(4-chlorophenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
SMILESO=C(C=Cc1ccc(Cl)cc1)C1Oc2ccccc2NC1=O
InChIInChI=1S/C17H12ClNO3/c18-12-8-5-11(6-9-12)7-10-14(20)16-17(21)19-13-3-1-2-4-15(13)22-16/h1-10,16H,(H,19,21)
InChIKeyRYVINRWDPBGBEX-UHFFFAOYSA-N
XLogP3.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-[3-(4-chlorophenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one (CID 141357459) is 2-[3-(4-chlorophenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[3-(4-chlorophenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[3-(4-chlorophenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one is O=C(C=Cc1ccc(Cl)cc1)C1Oc2ccccc2NC1=O.
What is the InChIKey of 2-[3-(4-chlorophenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is RYVINRWDPBGBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c18-12-8-5-11(6-9-12)7-10-14(20)16-17(21)19-13-3-1-2-4-15(13)22-16/h1-10,16H,(H,19,21).
What are the key properties of 2-[3-(4-chlorophenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one?
2-[3-(4-chlorophenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 313.74 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 141357459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).