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

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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).