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

C15H10ClNO5 — CID 5399154

IUPAC(E)-3-[4-(3-chlorophenoxy)-3-nitrophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10ClNO5/c16-11-2-1-3-12(9-11)22-14-6-4-10(5-7-15(18)19)8-13(14)17(20)21/h1-9H,(H,18,19)/b7-5+
InChIKeyNWHKGGPZULUXDA-FNORWQNLSA-N
MW319.70 g/mol
LogP4.14
Rot. Bonds5

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

(E)-3-[4-(3-chlorophenoxy)-3-nitrophenyl]prop-2-enoic acid (PubChem CID 5399154) has the molecular formula C15H10ClNO5 and a molecular weight of 319.70 g/mol. Its IUPAC name is (E)-3-[4-(3-chlorophenoxy)-3-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-chlorophenoxy)-3-nitrophenyl]prop-2-enoic acid
PubChem CID5399154
Molecular FormulaC15H10ClNO5
Molecular Weight319.70 g/mol
Exact Mass319.02
IUPAC Name(E)-3-[4-(3-chlorophenoxy)-3-nitrophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10ClNO5/c16-11-2-1-3-12(9-11)22-14-6-4-10(5-7-15(18)19)8-13(14)17(20)21/h1-9H,(H,18,19)/b7-5+
InChIKeyNWHKGGPZULUXDA-FNORWQNLSA-N
XLogP4.14
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.70
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 82152609
(Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 82152605
methyl (E)-3-[4-(2,4-dichlorophenoxy)-3-nitrophenyl]prop-2-enoate
CID 19594562
(E)-3-[4-(2-fluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 80694288
4-[5-[[4-(3-chlorophenoxy)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654395
(E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid
CID 81114819
(E)-3-[4-(2,2-difluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 54939622
(E)-3-(4-iodo-3-nitrophenyl)prop-2-enoic acid
CID 131540775
(E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid
CID 43137799
3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 4000036
(E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid
CID 81150944
N-[[4-(4-chlorophenoxy)-3-nitrophenyl]methylidene]hydroxylamine
CID 1476960

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-chlorophenoxy)-3-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-chlorophenoxy)-3-nitrophenyl]prop-2-enoic acid (CID 5399154) is (E)-3-[4-(3-chlorophenoxy)-3-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-chlorophenoxy)-3-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-chlorophenoxy)-3-nitrophenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2cccc(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-[4-(3-chlorophenoxy)-3-nitrophenyl]prop-2-enoic acid?
The InChIKey is NWHKGGPZULUXDA-FNORWQNLSA-N. The full InChI is InChI=1S/C15H10ClNO5/c16-11-2-1-3-12(9-11)22-14-6-4-10(5-7-15(18)19)8-13(14)17(20)21/h1-9H,(H,18,19)/b7-5+.
What are the key properties of (E)-3-[4-(3-chlorophenoxy)-3-nitrophenyl]prop-2-enoic acid?
(E)-3-[4-(3-chlorophenoxy)-3-nitrophenyl]prop-2-enoic acid has a molecular weight of 319.70 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-chlorophenoxy)-3-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 5399154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).