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

C17H13NO4 — CID 6446136

IUPAC6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc3[nH]c(=O)oc3c2)cc1
InChIInChI=1S/C17H13NO4/c1-21-13-6-2-11(3-7-13)4-9-15(19)12-5-8-14-16(10-12)22-17(20)18-14/h2-10H,1H3,(H,18,20)/b9-4+
InChIKeyCLXFTNRFNACNSF-RUDMXATFSA-N
MW295.29 g/mol
LogP3.03
Rot. Bonds4

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

6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one (PubChem CID 6446136) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one
PubChem CID6446136
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc3[nH]c(=O)oc3c2)cc1
InChIInChI=1S/C17H13NO4/c1-21-13-6-2-11(3-7-13)4-9-15(19)12-5-8-14-16(10-12)22-17(20)18-14/h2-10H,1H3,(H,18,20)/b9-4+
InChIKeyCLXFTNRFNACNSF-RUDMXATFSA-N
XLogP3.03
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
4-Acetyl-2(3H)-benzoxazolone
CID 9989779
2(3H)-Benzoxazolone, 6-acetyl-
CID 689054
Emd 95885
CID 177328
3-(1-Piperidinopropyl)-6-propanoyl benzoxazolin-2-one, 6
CID 10313682
6-acetyl-3-(4-(4-(4-fluorophenyl)piperazin-1-yl)butyl)benzo(d)oxazol-2(3H)-one
CID 24763643
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

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one (CID 6446136) is 6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one is COc1ccc(/C=C/C(=O)c2ccc3[nH]c(=O)oc3c2)cc1.
What is the InChIKey of 6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is CLXFTNRFNACNSF-RUDMXATFSA-N. The full InChI is InChI=1S/C17H13NO4/c1-21-13-6-2-11(3-7-13)4-9-15(19)12-5-8-14-16(10-12)22-17(20)18-14/h2-10H,1H3,(H,18,20)/b9-4+.
What are the key properties of 6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one?
6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 295.29 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 6446136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).