4-(2-hydroxyethyl)-3-oxo-8-phenylmethoxy-1,4-benzoxazine-6-carbaldehyde

C18H17NO5 — CID 82156073

IUPAC4-(2-hydroxyethyl)-3-oxo-8-phenylmethoxy-1,4-benzoxazine-6-carbaldehyde
SMILESO=Cc1cc(OCc2ccccc2)c2c(c1)N(CCO)C(=O)CO2
InChIInChI=1S/C18H17NO5/c20-7-6-19-15-8-14(10-21)9-16(18(15)24-12-17(19)22)23-11-13-4-2-1-3-5-13/h1-5,8-10,20H,6-7,11-12H2
InChIKeyPBSZUCZUGRJQGR-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.80
Rot. Bonds6

About 4-(2-hydroxyethyl)-3-oxo-8-phenylmethoxy-1,4-benzoxazine-6-carbaldehyde

4-(2-hydroxyethyl)-3-oxo-8-phenylmethoxy-1,4-benzoxazine-6-carbaldehyde (PubChem CID 82156073) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-3-oxo-8-phenylmethoxy-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-3-oxo-8-phenylmethoxy-1,4-benzoxazine-6-carbaldehyde
PubChem CID82156073
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name4-(2-hydroxyethyl)-3-oxo-8-phenylmethoxy-1,4-benzoxazine-6-carbaldehyde
SMILESO=Cc1cc(OCc2ccccc2)c2c(c1)N(CCO)C(=O)CO2
InChIInChI=1S/C18H17NO5/c20-7-6-19-15-8-14(10-21)9-16(18(15)24-12-17(19)22)23-11-13-4-2-1-3-5-13/h1-5,8-10,20H,6-7,11-12H2
InChIKeyPBSZUCZUGRJQGR-UHFFFAOYSA-N
XLogP1.80
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-hydroxyethyl)-3-oxo-8-phenylmethoxy-1,4-benzoxazine-6-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-oxo-8-phenylmethoxy-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde
CID 82156069
4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 82155515
4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82155978
4-[(4-fluorophenyl)methyl]-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 94761459
4-hydroxy-3-iodo-5-phenylmethoxybenzaldehyde
CID 22456878
3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde
CID 101265735
2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 82155498
4-phenylmethoxynaphthalene-2-carbaldehyde
CID 71757507
8-phenylmethoxy-2H-chromene-3-carbaldehyde
CID 10611787
5-formyl-2-phenylmethoxybenzoic acid
CID 969870
3-hydroxy-4-methoxy-5-phenylmethoxybenzaldehyde
CID 45257691
6,7-dimethoxy-5-phenylmethoxy-1-benzofuran-3-one
CID 86192191

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-3-oxo-8-phenylmethoxy-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 4-(2-hydroxyethyl)-3-oxo-8-phenylmethoxy-1,4-benzoxazine-6-carbaldehyde (CID 82156073) is 4-(2-hydroxyethyl)-3-oxo-8-phenylmethoxy-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 4-(2-hydroxyethyl)-3-oxo-8-phenylmethoxy-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 4-(2-hydroxyethyl)-3-oxo-8-phenylmethoxy-1,4-benzoxazine-6-carbaldehyde is O=Cc1cc(OCc2ccccc2)c2c(c1)N(CCO)C(=O)CO2.
What is the InChIKey of 4-(2-hydroxyethyl)-3-oxo-8-phenylmethoxy-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is PBSZUCZUGRJQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c20-7-6-19-15-8-14(10-21)9-16(18(15)24-12-17(19)22)23-11-13-4-2-1-3-5-13/h1-5,8-10,20H,6-7,11-12H2.
What are the key properties of 4-(2-hydroxyethyl)-3-oxo-8-phenylmethoxy-1,4-benzoxazine-6-carbaldehyde?
4-(2-hydroxyethyl)-3-oxo-8-phenylmethoxy-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 327.34 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-3-oxo-8-phenylmethoxy-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 82156073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).