(4-phenylmethoxyphenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

C25H23NO5 — CID 16572660

IUPAC(4-phenylmethoxyphenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC1Oc2ccccc2N(CCC(=O)Oc2ccc(OCc3ccccc3)cc2)C1=O
InChIInChI=1S/C25H23NO5/c1-18-25(28)26(22-9-5-6-10-23(22)30-18)16-15-24(27)31-21-13-11-20(12-14-21)29-17-19-7-3-2-4-8-19/h2-14,18H,15-17H2,1H3
InChIKeyWICLUOOEGQYGMK-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.38
Rot. Bonds7

About (4-phenylmethoxyphenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

(4-phenylmethoxyphenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 16572660) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is (4-phenylmethoxyphenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name(4-phenylmethoxyphenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID16572660
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name(4-phenylmethoxyphenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC1Oc2ccccc2N(CCC(=O)Oc2ccc(OCc3ccccc3)cc2)C1=O
InChIInChI=1S/C25H23NO5/c1-18-25(28)26(22-9-5-6-10-23(22)30-18)16-15-24(27)31-21-13-11-20(12-14-21)29-17-19-7-3-2-4-8-19/h2-14,18H,15-17H2,1H3
InChIKeyWICLUOOEGQYGMK-UHFFFAOYSA-N
XLogP4.38
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 16581545
(4-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 16581507
(2,4-dichlorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 16572529
[2-(methylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649329
(3-nitrophenyl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55463553
2-(1,3-dioxoisoindol-2-yl)ethyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46648744
(7-methoxy-2-oxochromen-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46648793
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649350
4-(1,3-dioxoisoindol-2-yl)butyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 42923619
N-ethyl-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 134063240
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55472501
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997

Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxyphenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of (4-phenylmethoxyphenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 16572660) is (4-phenylmethoxyphenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for (4-phenylmethoxyphenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for (4-phenylmethoxyphenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is CC1Oc2ccccc2N(CCC(=O)Oc2ccc(OCc3ccccc3)cc2)C1=O.
What is the InChIKey of (4-phenylmethoxyphenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is WICLUOOEGQYGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5/c1-18-25(28)26(22-9-5-6-10-23(22)30-18)16-15-24(27)31-21-13-11-20(12-14-21)29-17-19-7-3-2-4-8-19/h2-14,18H,15-17H2,1H3.
What are the key properties of (4-phenylmethoxyphenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
(4-phenylmethoxyphenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 417.46 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxyphenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 16572660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).