2-oxo-2-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)acetaldehyde

C17H13NO5 — CID 12017520

IUPAC2-oxo-2-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)acetaldehyde
SMILESO=CC(=O)c1ccc(OCc2ccccc2)c2c1OCC(=O)N2
InChIInChI=1S/C17H13NO5/c19-8-13(20)12-6-7-14(16-17(12)23-10-15(21)18-16)22-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,21)
InChIKeyGMTCPNVGTCYTHQ-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.98
Rot. Bonds5

About 2-oxo-2-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)acetaldehyde

2-oxo-2-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)acetaldehyde (PubChem CID 12017520) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-oxo-2-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)acetaldehyde.

Molecular Properties

Compound Name2-oxo-2-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)acetaldehyde
PubChem CID12017520
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name2-oxo-2-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)acetaldehyde
SMILESO=CC(=O)c1ccc(OCc2ccccc2)c2c1OCC(=O)N2
InChIInChI=1S/C17H13NO5/c19-8-13(20)12-6-7-14(16-17(12)23-10-15(21)18-16)22-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,21)
InChIKeyGMTCPNVGTCYTHQ-UHFFFAOYSA-N
XLogP1.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-5-phenylmethoxy-4H-1,4-benzoxazin-3-one
CID 69317538
8-(2-chloroacetyl)-5-phenylmethoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde
CID 174602329
methyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate
CID 131711552
2-(4-oxo-8-phenylmethoxychromen-3-ylidene)acetic acid
CID 139756012
8-phenylmethoxy-2H-chromene-3-carbaldehyde
CID 10611787
2-[(4-fluorophenyl)methoxy]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 51153524
6,7-dimethoxy-5-phenylmethoxy-1-benzofuran-3-one
CID 86192191
2-oxo-2-(7-phenylmethoxy-2-benzofuran-1-yl)acetaldehyde
CID 174940622
(E)-3-(4-chlorophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one
CID 70681862
5-formyl-2-phenylmethoxybenzoic acid
CID 969870
4-(2-hydroxyethyl)-3-oxo-8-phenylmethoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156073
6-[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638145

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)acetaldehyde?
The IUPAC name of 2-oxo-2-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)acetaldehyde (CID 12017520) is 2-oxo-2-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)acetaldehyde.
What is the SMILES notation for 2-oxo-2-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)acetaldehyde?
The canonical SMILES for 2-oxo-2-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)acetaldehyde is O=CC(=O)c1ccc(OCc2ccccc2)c2c1OCC(=O)N2.
What is the InChIKey of 2-oxo-2-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)acetaldehyde?
The InChIKey is GMTCPNVGTCYTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c19-8-13(20)12-6-7-14(16-17(12)23-10-15(21)18-16)22-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,21).
What are the key properties of 2-oxo-2-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)acetaldehyde?
2-oxo-2-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)acetaldehyde has a molecular weight of 311.29 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)acetaldehyde is sourced from PubChem (CID 12017520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).