3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid

C20H21F2NO5 — CID 122623429

IUPAC3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid
SMILESCC(C)(C)OC(=O)NCCOc1ccc(C(=O)O)cc1-c1ccc(F)c(F)c1
InChIInChI=1S/C20H21F2NO5/c1-20(2,3)28-19(26)23-8-9-27-17-7-5-13(18(24)25)10-14(17)12-4-6-15(21)16(22)11-12/h4-7,10-11H,8-9H2,1-3H3,(H,23,26)(H,24,25)
InChIKeySQUIIRYRDQWQPB-UHFFFAOYSA-N
MW393.39 g/mol
LogP4.23
Rot. Bonds6

About 3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid

3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid (PubChem CID 122623429) has the molecular formula C20H21F2NO5 and a molecular weight of 393.39 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid
PubChem CID122623429
Molecular FormulaC20H21F2NO5
Molecular Weight393.39 g/mol
Exact Mass393.14
IUPAC Name3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid
SMILESCC(C)(C)OC(=O)NCCOc1ccc(C(=O)O)cc1-c1ccc(F)c(F)c1
InChIInChI=1S/C20H21F2NO5/c1-20(2,3)28-19(26)23-8-9-27-17-7-5-13(18(24)25)10-14(17)12-4-6-15(21)16(22)11-12/h4-7,10-11H,8-9H2,1-3H3,(H,23,26)(H,24,25)
InChIKeySQUIIRYRDQWQPB-UHFFFAOYSA-N
XLogP4.23
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
tert-butyl N-[2-[4-[[4-(2-carbamoyloxyethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethyl]carbamate
CID 122623244
4-fluoro-3-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 143190556
3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid
CID 122623246
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
4-fluoro-3-[3-fluoro-4-(2-iodoethoxy)phenyl]benzoic acid
CID 163874760
3-[3-fluoro-4-(2-iodoethoxy)phenyl]-4-methoxybenzoic acid
CID 148556940
5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid
CID 166174887
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
4-methoxy-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]quinazolin-6-yl]benzoic acid
CID 123460036
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid?
The IUPAC name of 3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid (CID 122623429) is 3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid.
What is the SMILES notation for 3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid?
The canonical SMILES for 3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid is CC(C)(C)OC(=O)NCCOc1ccc(C(=O)O)cc1-c1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid?
The InChIKey is SQUIIRYRDQWQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO5/c1-20(2,3)28-19(26)23-8-9-27-17-7-5-13(18(24)25)10-14(17)12-4-6-15(21)16(22)11-12/h4-7,10-11H,8-9H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid?
3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid has a molecular weight of 393.39 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid is sourced from PubChem (CID 122623429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).