[4-[(3-fluorophenyl)methoxy]phenyl]methyl-[(1E)-1-methoxyiminopropan-2-yl]carbamic acid

C19H21FN2O4 — CID 87687775

IUPAC[4-[(3-fluorophenyl)methoxy]phenyl]methyl-[(1E)-1-methoxyiminopropan-2-yl]carbamic acid
SMILESCO/N=C/C(C)N(Cc1ccc(OCc2cccc(F)c2)cc1)C(=O)O
InChIInChI=1S/C19H21FN2O4/c1-14(11-21-25-2)22(19(23)24)12-15-6-8-18(9-7-15)26-13-16-4-3-5-17(20)10-16/h3-11,14H,12-13H2,1-2H3,(H,23,24)/b21-11+
InChIKeyQISGXLJHXLQJPE-SRZZPIQSSA-N
MW360.39 g/mol
LogP3.91
Rot. Bonds8

About [4-[(3-fluorophenyl)methoxy]phenyl]methyl-[(1E)-1-methoxyiminopropan-2-yl]carbamic acid

[4-[(3-fluorophenyl)methoxy]phenyl]methyl-[(1E)-1-methoxyiminopropan-2-yl]carbamic acid (PubChem CID 87687775) has the molecular formula C19H21FN2O4 and a molecular weight of 360.39 g/mol. Its IUPAC name is [4-[(3-fluorophenyl)methoxy]phenyl]methyl-[(1E)-1-methoxyiminopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-[(3-fluorophenyl)methoxy]phenyl]methyl-[(1E)-1-methoxyiminopropan-2-yl]carbamic acid
PubChem CID87687775
Molecular FormulaC19H21FN2O4
Molecular Weight360.39 g/mol
Exact Mass360.15
IUPAC Name[4-[(3-fluorophenyl)methoxy]phenyl]methyl-[(1E)-1-methoxyiminopropan-2-yl]carbamic acid
SMILESCO/N=C/C(C)N(Cc1ccc(OCc2cccc(F)c2)cc1)C(=O)O
InChIInChI=1S/C19H21FN2O4/c1-14(11-21-25-2)22(19(23)24)12-15-6-8-18(9-7-15)26-13-16-4-3-5-17(20)10-16/h3-11,14H,12-13H2,1-2H3,(H,23,24)/b21-11+
InChIKeyQISGXLJHXLQJPE-SRZZPIQSSA-N
XLogP3.91
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-1-methoxyiminopropan-2-amine
CID 173136655
[4-[(3-fluorophenyl)methoxy]phenyl]methanol
CID 887902
3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
CID 11300296
(2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-N-methylpropanamide
CID 10193260
(E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 22476623
methyl 3-[4-[(3-fluorophenyl)methoxy]phenoxy]propanoate
CID 69037597
5-[4-[(3-fluorophenyl)methoxy]phenyl]pent-4-en-2-amine
CID 57145586
(2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid
CID 3038502
(E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 29018393
1-[4-[(3-fluorophenyl)methoxy]phenyl]-N-methylpropan-2-amine
CID 115494579
benzyl-[4-(2,5-difluorophenyl)but-3-en-2-yl]carbamic acid
CID 69471598
2-acetamido-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 46222705

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluorophenyl)methoxy]phenyl]methyl-[(1E)-1-methoxyiminopropan-2-yl]carbamic acid?
The IUPAC name of [4-[(3-fluorophenyl)methoxy]phenyl]methyl-[(1E)-1-methoxyiminopropan-2-yl]carbamic acid (CID 87687775) is [4-[(3-fluorophenyl)methoxy]phenyl]methyl-[(1E)-1-methoxyiminopropan-2-yl]carbamic acid.
What is the SMILES notation for [4-[(3-fluorophenyl)methoxy]phenyl]methyl-[(1E)-1-methoxyiminopropan-2-yl]carbamic acid?
The canonical SMILES for [4-[(3-fluorophenyl)methoxy]phenyl]methyl-[(1E)-1-methoxyiminopropan-2-yl]carbamic acid is CO/N=C/C(C)N(Cc1ccc(OCc2cccc(F)c2)cc1)C(=O)O.
What is the InChIKey of [4-[(3-fluorophenyl)methoxy]phenyl]methyl-[(1E)-1-methoxyiminopropan-2-yl]carbamic acid?
The InChIKey is QISGXLJHXLQJPE-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H21FN2O4/c1-14(11-21-25-2)22(19(23)24)12-15-6-8-18(9-7-15)26-13-16-4-3-5-17(20)10-16/h3-11,14H,12-13H2,1-2H3,(H,23,24)/b21-11+.
What are the key properties of [4-[(3-fluorophenyl)methoxy]phenyl]methyl-[(1E)-1-methoxyiminopropan-2-yl]carbamic acid?
[4-[(3-fluorophenyl)methoxy]phenyl]methyl-[(1E)-1-methoxyiminopropan-2-yl]carbamic acid has a molecular weight of 360.39 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluorophenyl)methoxy]phenyl]methyl-[(1E)-1-methoxyiminopropan-2-yl]carbamic acid is sourced from PubChem (CID 87687775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).