2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid

C18H18FNO3 — CID 46344476

IUPAC2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid
SMILESCc1ccc2c(c1)OCC(CC(=O)O)N2Cc1ccc(F)cc1
InChIInChI=1S/C18H18FNO3/c1-12-2-7-16-17(8-12)23-11-15(9-18(21)22)20(16)10-13-3-5-14(19)6-4-13/h2-8,15H,9-11H2,1H3,(H,21,22)
InChIKeySFGUVWRTNVRDTN-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.38
Rot. Bonds4

About 2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid

2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid (PubChem CID 46344476) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid
PubChem CID46344476
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid
SMILESCc1ccc2c(c1)OCC(CC(=O)O)N2Cc1ccc(F)cc1
InChIInChI=1S/C18H18FNO3/c1-12-2-7-16-17(8-12)23-11-15(9-18(21)22)20(16)10-13-3-5-14(19)6-4-13/h2-8,15H,9-11H2,1H3,(H,21,22)
InChIKeySFGUVWRTNVRDTN-UHFFFAOYSA-N
XLogP3.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid with MolForge

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Related Compounds

ethyl 2-[4-(4-fluorobenzoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
CID 3427188
methyl 2-(4-benzyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
CID 3811922
US10336684, Example 26
CID 132114917
US10336684, Example 24
CID 132114968
US10336684, Example 25
CID 132114994
N,N'-(1,2-Ethanediylbis(oxy(4-methyl-2,1-phenylene)))bis(N-(carboxymethyl)glycine)
CID 123719
methyl 2-{4-[(E)-3-phenyl-2-propenoyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl}acetate
CID 5928454
ethyl 4-benzyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 10542027
4-benzyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
CID 10659587
6-Fluoro-4-[3-(1,1,2,2-tetrafluoro-ethoxy)-benzyl]-2-trifluoromethyl-3,4-dihydro-2H-benzo[1,4]oxazine
CID 10895213
2-Ethyl-4-[(2-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 4278813
N-[2-(dimethylamino)ethyl]-2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 53077858

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid (CID 46344476) is 2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid is Cc1ccc2c(c1)OCC(CC(=O)O)N2Cc1ccc(F)cc1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid?
The InChIKey is SFGUVWRTNVRDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-12-2-7-16-17(8-12)23-11-15(9-18(21)22)20(16)10-13-3-5-14(19)6-4-13/h2-8,15H,9-11H2,1H3,(H,21,22).
What are the key properties of 2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid?
2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid has a molecular weight of 315.34 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid is sourced from PubChem (CID 46344476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).