(Z)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid

C15H17F2NO5 — CID 135238889

IUPAC(Z)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)N/C(=C\c1ccc(OC(F)F)cc1)C(=O)O
InChIInChI=1S/C15H17F2NO5/c1-15(2,3)23-14(21)18-11(12(19)20)8-9-4-6-10(7-5-9)22-13(16)17/h4-8,13H,1-3H3,(H,18,21)(H,19,20)/b11-8-
InChIKeyXIBDSQMXRYFJJU-FLIBITNWSA-N
MW329.30 g/mol
LogP3.24
Rot. Bonds5

About (Z)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid

(Z)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid (PubChem CID 135238889) has the molecular formula C15H17F2NO5 and a molecular weight of 329.30 g/mol. Its IUPAC name is (Z)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
PubChem CID135238889
Molecular FormulaC15H17F2NO5
Molecular Weight329.30 g/mol
Exact Mass329.11
IUPAC Name(Z)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)N/C(=C\c1ccc(OC(F)F)cc1)C(=O)O
InChIInChI=1S/C15H17F2NO5/c1-15(2,3)23-14(21)18-11(12(19)20)8-9-4-6-10(7-5-9)22-13(16)17/h4-8,13H,1-3H3,(H,18,21)(H,19,20)/b11-8-
InChIKeyXIBDSQMXRYFJJU-FLIBITNWSA-N
XLogP3.24
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 2341952
3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
CID 54365861
(Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
CID 122484131
ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 101204979
(E)-2-acetamido-N-[4-(difluoromethoxy)phenyl]-3-phenylprop-2-enamide
CID 34033287
methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 78906321
(2S)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7263171
(E)-2-acetamido-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid
CID 104830856
tert-butyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate
CID 6905642
2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 171137645
2-[[4-(difluoromethoxy)phenyl]methylidene]-N,N'-bis(1-phenylethyl)propanediamide
CID 5001676
2-[4-(difluoromethoxy)anilino]-2-methylpropanoic acid
CID 114992858

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid (CID 135238889) is (Z)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid is CC(C)(C)OC(=O)N/C(=C\c1ccc(OC(F)F)cc1)C(=O)O.
What is the InChIKey of (Z)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid?
The InChIKey is XIBDSQMXRYFJJU-FLIBITNWSA-N. The full InChI is InChI=1S/C15H17F2NO5/c1-15(2,3)23-14(21)18-11(12(19)20)8-9-4-6-10(7-5-9)22-13(16)17/h4-8,13H,1-3H3,(H,18,21)(H,19,20)/b11-8-.
What are the key properties of (Z)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid?
(Z)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid has a molecular weight of 329.30 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid is sourced from PubChem (CID 135238889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).