2-[2-methoxy-5-[(E)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enoyl]phenyl]acetic acid

C20H17NO6 — CID 91652400

IUPAC2-[2-methoxy-5-[(E)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enoyl]phenyl]acetic acid
SMILESCOc1ccc(C(=O)/C=C/c2ccc3c(c2)NC(=O)CO3)cc1CC(=O)O
InChIInChI=1S/C20H17NO6/c1-26-17-7-4-13(9-14(17)10-20(24)25)16(22)5-2-12-3-6-18-15(8-12)21-19(23)11-27-18/h2-9H,10-11H2,1H3,(H,21,23)(H,24,25)/b5-2+
InChIKeyHEOORCZZWODKAA-GORDUTHDSA-N
MW367.36 g/mol
LogP2.55
Rot. Bonds6

About 2-[2-methoxy-5-[(E)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enoyl]phenyl]acetic acid

2-[2-methoxy-5-[(E)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enoyl]phenyl]acetic acid (PubChem CID 91652400) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is 2-[2-methoxy-5-[(E)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-methoxy-5-[(E)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enoyl]phenyl]acetic acid
PubChem CID91652400
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name2-[2-methoxy-5-[(E)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enoyl]phenyl]acetic acid
SMILESCOc1ccc(C(=O)/C=C/c2ccc3c(c2)NC(=O)CO3)cc1CC(=O)O
InChIInChI=1S/C20H17NO6/c1-26-17-7-4-13(9-14(17)10-20(24)25)16(22)5-2-12-3-6-18-15(8-12)21-19(23)11-27-18/h2-9H,10-11H2,1H3,(H,21,23)(H,24,25)/b5-2+
InChIKeyHEOORCZZWODKAA-GORDUTHDSA-N
XLogP2.55
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-methoxy-5-[(E)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enoyl]phenyl]acetic acid with MolForge

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Related Compounds

6-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 8538546
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791063
6-[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638145
2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 3876210
6-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638146
6-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638104
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19568924
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8618909
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
6-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638176
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 68982207

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-[(E)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enoyl]phenyl]acetic acid?
The IUPAC name of 2-[2-methoxy-5-[(E)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enoyl]phenyl]acetic acid (CID 91652400) is 2-[2-methoxy-5-[(E)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-methoxy-5-[(E)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enoyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-methoxy-5-[(E)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enoyl]phenyl]acetic acid is COc1ccc(C(=O)/C=C/c2ccc3c(c2)NC(=O)CO3)cc1CC(=O)O.
What is the InChIKey of 2-[2-methoxy-5-[(E)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enoyl]phenyl]acetic acid?
The InChIKey is HEOORCZZWODKAA-GORDUTHDSA-N. The full InChI is InChI=1S/C20H17NO6/c1-26-17-7-4-13(9-14(17)10-20(24)25)16(22)5-2-12-3-6-18-15(8-12)21-19(23)11-27-18/h2-9H,10-11H2,1H3,(H,21,23)(H,24,25)/b5-2+.
What are the key properties of 2-[2-methoxy-5-[(E)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enoyl]phenyl]acetic acid?
2-[2-methoxy-5-[(E)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enoyl]phenyl]acetic acid has a molecular weight of 367.36 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-[(E)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enoyl]phenyl]acetic acid is sourced from PubChem (CID 91652400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).