(E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid

C12H12FNO5 — CID 81114819

IUPAC(E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCCCF)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12FNO5/c13-6-1-7-19-11-4-2-9(3-5-12(15)16)8-10(11)14(17)18/h2-5,8H,1,6-7H2,(H,15,16)/b5-3+
InChIKeyOIXWOCPCDAHDFP-HWKANZROSA-N
MW269.23 g/mol
LogP2.43
Rot. Bonds7

About (E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid

(E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid (PubChem CID 81114819) has the molecular formula C12H12FNO5 and a molecular weight of 269.23 g/mol. Its IUPAC name is (E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid
PubChem CID81114819
Molecular FormulaC12H12FNO5
Molecular Weight269.23 g/mol
Exact Mass269.07
IUPAC Name(E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCCCF)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12FNO5/c13-6-1-7-19-11-4-2-9(3-5-12(15)16)8-10(11)14(17)18/h2-5,8H,1,6-7H2,(H,15,16)/b5-3+
InChIKeyOIXWOCPCDAHDFP-HWKANZROSA-N
XLogP2.43
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(2-fluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 80694288
(E)-3-[4-(2,2-difluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 54939622
(Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 82152605
(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 82152609
(E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3-nitrophenyl]prop-2-enoic acid
CID 43312324
(E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid
CID 43137799
3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid
CID 76939815
(E)-3-(4-iodo-3-nitrophenyl)prop-2-enoic acid
CID 131540775
(E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid
CID 62116112
3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid
CID 175897427
methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate
CID 19801836
(E)-3-[4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]phenyl]prop-2-enoic acid
CID 18546641

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid (CID 81114819) is (E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OCCCF)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid?
The InChIKey is OIXWOCPCDAHDFP-HWKANZROSA-N. The full InChI is InChI=1S/C12H12FNO5/c13-6-1-7-19-11-4-2-9(3-5-12(15)16)8-10(11)14(17)18/h2-5,8H,1,6-7H2,(H,15,16)/b5-3+.
What are the key properties of (E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid?
(E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid has a molecular weight of 269.23 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 81114819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).