4-[2-(4-fluorophenoxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid

C18H18FNO4 — CID 138021365

IUPAC4-[2-(4-fluorophenoxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
SMILESO=C(O)C1c2ccccc2OCCN1CCOc1ccc(F)cc1
InChIInChI=1S/C18H18FNO4/c19-13-5-7-14(8-6-13)23-11-9-20-10-12-24-16-4-2-1-3-15(16)17(20)18(21)22/h1-8,17H,9-12H2,(H,21,22)
InChIKeyHCZWBBONYGAUKF-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.72
Rot. Bonds5

About 4-[2-(4-fluorophenoxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid

4-[2-(4-fluorophenoxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid (PubChem CID 138021365) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is 4-[2-(4-fluorophenoxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-fluorophenoxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
PubChem CID138021365
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name4-[2-(4-fluorophenoxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
SMILESO=C(O)C1c2ccccc2OCCN1CCOc1ccc(F)cc1
InChIInChI=1S/C18H18FNO4/c19-13-5-7-14(8-6-13)23-11-9-20-10-12-24-16-4-2-1-3-15(16)17(20)18(21)22/h1-8,17H,9-12H2,(H,21,22)
InChIKeyHCZWBBONYGAUKF-UHFFFAOYSA-N
XLogP2.72
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-cyclobutyloxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 136570141
4-[2-(oxan-4-yloxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138021426
4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138052635
(5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 164631438
4-[(2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 154771275
4-[(4-fluorophenoxy)methyl]-3,4-dihydro-2H-chromene
CID 104771987
4-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138021420
4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepane-6-carboxylic acid
CID 138809934
4-[[2-[4-(dimethylamino)phenyl]phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 90091653
(5R)-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 164631448
4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzoic acid
CID 104768077
2-(4-fluorophenoxy)ethyl 9H-xanthene-9-carboxylate
CID 7706701

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenoxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The IUPAC name of 4-[2-(4-fluorophenoxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid (CID 138021365) is 4-[2-(4-fluorophenoxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid.
What is the SMILES notation for 4-[2-(4-fluorophenoxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The canonical SMILES for 4-[2-(4-fluorophenoxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid is O=C(O)C1c2ccccc2OCCN1CCOc1ccc(F)cc1.
What is the InChIKey of 4-[2-(4-fluorophenoxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The InChIKey is HCZWBBONYGAUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4/c19-13-5-7-14(8-6-13)23-11-9-20-10-12-24-16-4-2-1-3-15(16)17(20)18(21)22/h1-8,17H,9-12H2,(H,21,22).
What are the key properties of 4-[2-(4-fluorophenoxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
4-[2-(4-fluorophenoxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid has a molecular weight of 331.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenoxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 138021365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).