2-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

C22H17FO5 — CID 20993194

IUPAC2-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESO=C(O)C1Oc2ccccc2OC1c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C22H17FO5/c23-17-6-2-1-5-15(17)13-26-16-11-9-14(10-12-16)20-21(22(24)25)28-19-8-4-3-7-18(19)27-20/h1-12,20-21H,13H2,(H,24,25)
InChIKeyVOMBZHMRSMTWKF-UHFFFAOYSA-N
MW380.37 g/mol
LogP4.37
Rot. Bonds5

About 2-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

2-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (PubChem CID 20993194) has the molecular formula C22H17FO5 and a molecular weight of 380.37 g/mol. Its IUPAC name is 2-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
PubChem CID20993194
Molecular FormulaC22H17FO5
Molecular Weight380.37 g/mol
Exact Mass380.11
IUPAC Name2-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESO=C(O)C1Oc2ccccc2OC1c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C22H17FO5/c23-17-6-2-1-5-15(17)13-26-16-11-9-14(10-12-16)20-21(22(24)25)28-19-8-4-3-7-18(19)27-20/h1-12,20-21H,13H2,(H,24,25)
InChIKeyVOMBZHMRSMTWKF-UHFFFAOYSA-N
XLogP4.37
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 10400920
5-[4-[(2-fluorophenyl)methoxy]phenyl]oxolan-2-one
CID 25178378
(2S)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidin-1-ium-2-carboxamide
CID 164788192
cis-(1R,3S)-3-[4-[(2-fluorophenyl)methoxy]phenyl]cyclopentane-1-carboxamide
CID 161335491
(5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide
CID 134692551
4-[(2-fluorophenyl)methoxy]-2-hydroxybenzoic acid
CID 91682681
2-[[(1S,2S)-2-[4-[(2-fluorophenyl)methoxy]phenyl]cyclopentyl]amino]acetamide
CID 90489760
methyl 3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 131847800
1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528549
1-[[4-[(2-fluorophenyl)methoxy]phenyl]methylcarbamoyl]piperidine-4-carboxylic acid
CID 122010210
3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122010216
1-[[tert-butyl(dimethyl)silyl]oxymethoxycarbonyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylic acid
CID 90733784

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The IUPAC name of 2-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (CID 20993194) is 2-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The canonical SMILES for 2-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is O=C(O)C1Oc2ccccc2OC1c1ccc(OCc2ccccc2F)cc1.
What is the InChIKey of 2-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The InChIKey is VOMBZHMRSMTWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FO5/c23-17-6-2-1-5-15(17)13-26-16-11-9-14(10-12-16)20-21(22(24)25)28-19-8-4-3-7-18(19)27-20/h1-12,20-21H,13H2,(H,24,25).
What are the key properties of 2-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
2-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid has a molecular weight of 380.37 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is sourced from PubChem (CID 20993194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).