6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one

C16H10ClNO3 — CID 6446135

IUPAC6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C16H10ClNO3/c17-12-5-1-10(2-6-12)3-8-14(19)11-4-7-13-15(9-11)21-16(20)18-13/h1-9H,(H,18,20)/b8-3+
InChIKeyZNJMSKHNVZVAQB-FPYGCLRLSA-N
MW299.71 g/mol
LogP3.67
Rot. Bonds3

About 6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one

6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one (PubChem CID 6446135) has the molecular formula C16H10ClNO3 and a molecular weight of 299.71 g/mol. Its IUPAC name is 6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one
PubChem CID6446135
Molecular FormulaC16H10ClNO3
Molecular Weight299.71 g/mol
Exact Mass299.03
IUPAC Name6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C16H10ClNO3/c17-12-5-1-10(2-6-12)3-8-14(19)11-4-7-13-15(9-11)21-16(20)18-13/h1-9H,(H,18,20)/b8-3+
InChIKeyZNJMSKHNVZVAQB-FPYGCLRLSA-N
XLogP3.67
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-Chloroacetyl)-2,3-dihydro-1,3-benzoxazol-2-one
CID 1988981
2(3H)-Benzoxazolone, 6-acetyl-
CID 689054
Emd 95885
CID 177328
PF-8380
CID 25265312
2-Oxo-2,3-dihydro-1,3-benzoxazole-6-carbaldehyde
CID 391474
2(3H)-Benzoxazolone, 6-benzoyl-3-methyl-
CID 657655
2(3H)-Benzoxazolone, 6-(phenylacetyl)-
CID 391454
6-Benzoyl-2(3H)-benzoxazolone
CID 41225
6-(1-Oxopropyl)-2(3H)-benzoxazolone
CID 3042947
Methyl 2-oxo-2,3-dihydro-1,3-benzoxazole-6-carboxylate
CID 12564532
US10226452, Example 38
CID 118513817
2(3H)-Benzoxazolone, 6-(3-(4-methoxyphenyl)-1-oxo-2-propenyl)-
CID 6446136

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one (CID 6446135) is 6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one is O=C(/C=C/c1ccc(Cl)cc1)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is ZNJMSKHNVZVAQB-FPYGCLRLSA-N. The full InChI is InChI=1S/C16H10ClNO3/c17-12-5-1-10(2-6-12)3-8-14(19)11-4-7-13-15(9-11)21-16(20)18-13/h1-9H,(H,18,20)/b8-3+.
What are the key properties of 6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one?
6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 299.71 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 6446135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).