(E)-3-[4-(2-methoxyethoxy)-2-[(3-methyl-5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoic acid

C18H18N2O7 — CID 68550968

IUPAC(E)-3-[4-(2-methoxyethoxy)-2-[(3-methyl-5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoic acid
SMILESCOCCOc1ccc(/C=C/C(=O)O)c(Oc2ncc([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C18H18N2O7/c1-12-9-14(20(23)24)11-19-18(12)27-16-10-15(26-8-7-25-2)5-3-13(16)4-6-17(21)22/h3-6,9-11H,7-8H2,1-2H3,(H,21,22)/b6-4+
InChIKeyKIYXSLHTWMDBJW-GQCTYLIASA-N
MW374.35 g/mol
LogP3.21
Rot. Bonds9

About (E)-3-[4-(2-methoxyethoxy)-2-[(3-methyl-5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoic acid

(E)-3-[4-(2-methoxyethoxy)-2-[(3-methyl-5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoic acid (PubChem CID 68550968) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is (E)-3-[4-(2-methoxyethoxy)-2-[(3-methyl-5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-methoxyethoxy)-2-[(3-methyl-5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoic acid
PubChem CID68550968
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Name(E)-3-[4-(2-methoxyethoxy)-2-[(3-methyl-5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoic acid
SMILESCOCCOc1ccc(/C=C/C(=O)O)c(Oc2ncc([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C18H18N2O7/c1-12-9-14(20(23)24)11-19-18(12)27-16-10-15(26-8-7-25-2)5-3-13(16)4-6-17(21)22/h3-6,9-11H,7-8H2,1-2H3,(H,21,22)/b6-4+
InChIKeyKIYXSLHTWMDBJW-GQCTYLIASA-N
XLogP3.21
TPSA121.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 68548203
3-[4-(2-methoxyethoxy)-2-[2-nitro-5-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid
CID 68549748
(Z)-3-[4-[2-[2-[4-[(E)-2-carboxyethenyl]-3-methoxyphenoxy]ethoxy]ethoxy]-2-methoxyphenyl]prop-2-enoic acid
CID 89026724
3-[2-[2-(3,4-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683689
3-[4-(2-methoxyethoxy)-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 68550256
ethyl 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate
CID 91436690
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid
CID 68545576
ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate
CID 86617663
3-[4-(2-methoxyethoxy)-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 68550789
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683597
tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate
CID 90763271
(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoic acid
CID 68551388

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-methoxyethoxy)-2-[(3-methyl-5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-methoxyethoxy)-2-[(3-methyl-5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoic acid (CID 68550968) is (E)-3-[4-(2-methoxyethoxy)-2-[(3-methyl-5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-methoxyethoxy)-2-[(3-methyl-5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-methoxyethoxy)-2-[(3-methyl-5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoic acid is COCCOc1ccc(/C=C/C(=O)O)c(Oc2ncc([N+](=O)[O-])cc2C)c1.
What is the InChIKey of (E)-3-[4-(2-methoxyethoxy)-2-[(3-methyl-5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoic acid?
The InChIKey is KIYXSLHTWMDBJW-GQCTYLIASA-N. The full InChI is InChI=1S/C18H18N2O7/c1-12-9-14(20(23)24)11-19-18(12)27-16-10-15(26-8-7-25-2)5-3-13(16)4-6-17(21)22/h3-6,9-11H,7-8H2,1-2H3,(H,21,22)/b6-4+.
What are the key properties of (E)-3-[4-(2-methoxyethoxy)-2-[(3-methyl-5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-(2-methoxyethoxy)-2-[(3-methyl-5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoic acid has a molecular weight of 374.35 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-methoxyethoxy)-2-[(3-methyl-5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68550968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).