2-[7-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid

C17H13NO6 — CID 162665675

IUPAC2-[7-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2c(/C=C/c3ccc(O)c(O)c3)cccc21
InChIInChI=1S/C17H13NO6/c19-13-7-5-10(8-14(13)20)4-6-11-2-1-3-12-16(11)24-17(23)18(12)9-15(21)22/h1-8,19-20H,9H2,(H,21,22)/b6-4+
InChIKeyHIRNDDYBLQTIQW-GQCTYLIASA-N
MW327.29 g/mol
LogP2.26
Rot. Bonds4

About 2-[7-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid

2-[7-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid (PubChem CID 162665675) has the molecular formula C17H13NO6 and a molecular weight of 327.29 g/mol. Its IUPAC name is 2-[7-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
PubChem CID162665675
Molecular FormulaC17H13NO6
Molecular Weight327.29 g/mol
Exact Mass327.07
IUPAC Name2-[7-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
SMILESO=C(O)Cn1c(=O)oc2c(/C=C/c3ccc(O)c(O)c3)cccc21
InChIInChI=1S/C17H13NO6/c19-13-7-5-10(8-14(13)20)4-6-11-2-1-3-12-16(11)24-17(23)18(12)9-15(21)22/h1-8,19-20H,9H2,(H,21,22)/b6-4+
InChIKeyHIRNDDYBLQTIQW-GQCTYLIASA-N
XLogP2.26
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-Benzyl-5-methyl-3H-benzooxazol-2-one
CID 1087842
3-(2-Methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 851211
3-(3-Hydroxybenzyl)-5-methylbenzooxazol-2-one
CID 44631884
3-(3-hydroxybenzyl)-6-methylbenzo[d]oxazol-2(3H)-one
CID 52947759
methyl 2-[7-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 168293774
7-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3-(4-methylpent-3-enyl)-1,3-benzoxazol-2-one
CID 168296850
3-methyl-7-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-benzoxazol-2-one
CID 134141133
2-[7-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 156025594
2-[6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 162644415
2-(2-Oxo-7-phenyl-1,3-benzoxazol-3-yl)acetic acid
CID 162644768
2-[7-[4-(Hydroxymethyl)phenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 162645213
2-[2-Oxo-7-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-yl]acetic acid
CID 162647189

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The IUPAC name of 2-[7-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid (CID 162665675) is 2-[7-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The canonical SMILES for 2-[7-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid is O=C(O)Cn1c(=O)oc2c(/C=C/c3ccc(O)c(O)c3)cccc21.
What is the InChIKey of 2-[7-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
The InChIKey is HIRNDDYBLQTIQW-GQCTYLIASA-N. The full InChI is InChI=1S/C17H13NO6/c19-13-7-5-10(8-14(13)20)4-6-11-2-1-3-12-16(11)24-17(23)18(12)9-15(21)22/h1-8,19-20H,9H2,(H,21,22)/b6-4+.
What are the key properties of 2-[7-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid?
2-[7-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid has a molecular weight of 327.29 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid is sourced from PubChem (CID 162665675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).