8-(2-chloroacetyl)-5-phenylmethoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde

C18H16ClNO4 — CID 174602329

IUPAC8-(2-chloroacetyl)-5-phenylmethoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde
SMILESO=CC1COc2c(C(=O)CCl)ccc(OCc3ccccc3)c2N1
InChIInChI=1S/C18H16ClNO4/c19-8-15(22)14-6-7-16(23-10-12-4-2-1-3-5-12)17-18(14)24-11-13(9-21)20-17/h1-7,9,13,20H,8,10-11H2
InChIKeyNSRNGFPRLDUHJW-UHFFFAOYSA-N
MW345.78 g/mol
LogP3.06
Rot. Bonds6

About 8-(2-chloroacetyl)-5-phenylmethoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde

8-(2-chloroacetyl)-5-phenylmethoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde (PubChem CID 174602329) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is 8-(2-chloroacetyl)-5-phenylmethoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde.

Molecular Properties

Compound Name8-(2-chloroacetyl)-5-phenylmethoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde
PubChem CID174602329
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name8-(2-chloroacetyl)-5-phenylmethoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde
SMILESO=CC1COc2c(C(=O)CCl)ccc(OCc3ccccc3)c2N1
InChIInChI=1S/C18H16ClNO4/c19-8-15(22)14-6-7-16(23-10-12-4-2-1-3-5-12)17-18(14)24-11-13(9-21)20-17/h1-7,9,13,20H,8,10-11H2
InChIKeyNSRNGFPRLDUHJW-UHFFFAOYSA-N
XLogP3.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-2-(3-oxo-5-phenylmethoxy-4H-1,4-benzoxazin-8-yl)acetaldehyde
CID 12017520
8-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-5-phenylmethoxy-4H-1,4-benzoxazin-3-one
CID 69317538
2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone
CID 87698415
2-chloro-1-(4-phenylmethoxyphenyl)ethanone
CID 14579462
(4S)-8-phenylmethoxy-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 99499848
6-acetyl-2-chloro-3-phenylmethoxybenzonitrile
CID 91863645
4-cyclopropyl-2-phenylmethoxybenzoic acid
CID 162369981
3-chloro-2-ethyl-4-phenylmethoxybenzoic acid
CID 67182822
1-(2-bromo-3-iodo-4-phenylmethoxyphenyl)ethanone
CID 91863476
2-phenylmethoxybenzoyl chloride
CID 10999355
5-formyl-2-phenylmethoxybenzoic acid
CID 969870
(2S)-5-formyl-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
CID 170729691

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloroacetyl)-5-phenylmethoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde?
The IUPAC name of 8-(2-chloroacetyl)-5-phenylmethoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde (CID 174602329) is 8-(2-chloroacetyl)-5-phenylmethoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde.
What is the SMILES notation for 8-(2-chloroacetyl)-5-phenylmethoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde?
The canonical SMILES for 8-(2-chloroacetyl)-5-phenylmethoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde is O=CC1COc2c(C(=O)CCl)ccc(OCc3ccccc3)c2N1.
What is the InChIKey of 8-(2-chloroacetyl)-5-phenylmethoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde?
The InChIKey is NSRNGFPRLDUHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4/c19-8-15(22)14-6-7-16(23-10-12-4-2-1-3-5-12)17-18(14)24-11-13(9-21)20-17/h1-7,9,13,20H,8,10-11H2.
What are the key properties of 8-(2-chloroacetyl)-5-phenylmethoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde?
8-(2-chloroacetyl)-5-phenylmethoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde has a molecular weight of 345.78 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloroacetyl)-5-phenylmethoxy-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde is sourced from PubChem (CID 174602329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).