(E)-3-[3-[(2-cyanophenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid

C18H15NO4 — CID 6033471

IUPAC(E)-3-[3-[(2-cyanophenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1COc1ccccc1C#N
InChIInChI=1S/C18H15NO4/c1-22-16-8-6-13(7-9-18(20)21)10-15(16)12-23-17-5-3-2-4-14(17)11-19/h2-10H,12H2,1H3,(H,20,21)/b9-7+
InChIKeyJXOPAIQRFSUTTO-VQHVLOKHSA-N
MW309.32 g/mol
LogP3.24
Rot. Bonds6

About (E)-3-[3-[(2-cyanophenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid

(E)-3-[3-[(2-cyanophenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 6033471) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (E)-3-[3-[(2-cyanophenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(2-cyanophenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
PubChem CID6033471
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(E)-3-[3-[(2-cyanophenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1COc1ccccc1C#N
InChIInChI=1S/C18H15NO4/c1-22-16-8-6-13(7-9-18(20)21)10-15(16)12-23-17-5-3-2-4-14(17)11-19/h2-10H,12H2,1H3,(H,20,21)/b9-7+
InChIKeyJXOPAIQRFSUTTO-VQHVLOKHSA-N
XLogP3.24
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 761941
(E)-3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 6033497
3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 4194844
(E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6069719
(E)-3-[3-[(3-ethylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 6033776
(E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 42232065
(Z)-3-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
CID 170877289
3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900836
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19564957
3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 5110556
(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560628
(E)-3-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566883

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-cyanophenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(2-cyanophenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid (CID 6033471) is (E)-3-[3-[(2-cyanophenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(2-cyanophenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(2-cyanophenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1COc1ccccc1C#N.
What is the InChIKey of (E)-3-[3-[(2-cyanophenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is JXOPAIQRFSUTTO-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H15NO4/c1-22-16-8-6-13(7-9-18(20)21)10-15(16)12-23-17-5-3-2-4-14(17)11-19/h2-10H,12H2,1H3,(H,20,21)/b9-7+.
What are the key properties of (E)-3-[3-[(2-cyanophenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid?
(E)-3-[3-[(2-cyanophenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 309.32 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-cyanophenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 6033471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).