ethyl 2-[(3R)-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate

C19H18FNO4 — CID 40557181

IUPACethyl 2-[(3R)-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1COc2ccccc2N1C(=O)c1ccc(F)cc1
InChIInChI=1S/C19H18FNO4/c1-2-24-18(22)11-15-12-25-17-6-4-3-5-16(17)21(15)19(23)13-7-9-14(20)10-8-13/h3-10,15H,2,11-12H2,1H3/t15-/m1/s1
InChIKeyCBKXLSAUKLQFFL-OAHLLOKOSA-N
MW343.35 g/mol
LogP3.19
Rot. Bonds4

About ethyl 2-[(3R)-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate

ethyl 2-[(3R)-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate (PubChem CID 40557181) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is ethyl 2-[(3R)-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
PubChem CID40557181
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Nameethyl 2-[(3R)-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1COc2ccccc2N1C(=O)c1ccc(F)cc1
InChIInChI=1S/C19H18FNO4/c1-2-24-18(22)11-15-12-25-17-6-4-3-5-16(17)21(15)19(23)13-7-9-14(20)10-8-13/h3-10,15H,2,11-12H2,1H3/t15-/m1/s1
InChIKeyCBKXLSAUKLQFFL-OAHLLOKOSA-N
XLogP3.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(3R)-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate with MolForge

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Related Compounds

tert-butyl 3-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 11324696
2-[(3R)-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid
CID 40560566
ethyl 2-[(3S)-4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
CID 92750204
N-(4-fluorophenyl)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetamide
CID 53013642
2-[4-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid
CID 3555446
2-(4-benzoyl-2,3-dihydro-1,4-benzoxazin-3-yl)butanoic acid
CID 57375085
ethyl 2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzoate
CID 113080740
ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate
CID 46344356
ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate
CID 6358638
ethyl 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoate
CID 644376
ethyl (2S,4S)-4-(N-acetylanilino)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-2-carboxylate
CID 68924334
1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 69401406

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3R)-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate (CID 40557181) is ethyl 2-[(3R)-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate is CCOC(=O)C[C@@H]1COc2ccccc2N1C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[(3R)-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
The InChIKey is CBKXLSAUKLQFFL-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H18FNO4/c1-2-24-18(22)11-15-12-25-17-6-4-3-5-16(17)21(15)19(23)13-7-9-14(20)10-8-13/h3-10,15H,2,11-12H2,1H3/t15-/m1/s1.
What are the key properties of ethyl 2-[(3R)-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
ethyl 2-[(3R)-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate has a molecular weight of 343.35 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate is sourced from PubChem (CID 40557181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).