(E)-3-[5-chloro-2-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid

C12H10ClNO4 — CID 104666638

IUPAC(E)-3-[5-chloro-2-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(Cl)cc(/C=C/C(=O)O)c1OCC#N
InChIInChI=1S/C12H10ClNO4/c1-17-10-7-9(13)6-8(2-3-11(15)16)12(10)18-5-4-14/h2-3,6-7H,5H2,1H3,(H,15,16)/b3-2+
InChIKeyVWDFLHURONQLOA-NSCUHMNNSA-N
MW267.67 g/mol
LogP2.35
Rot. Bonds5

About (E)-3-[5-chloro-2-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid

(E)-3-[5-chloro-2-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 104666638) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid
PubChem CID104666638
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Name(E)-3-[5-chloro-2-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(Cl)cc(/C=C/C(=O)O)c1OCC#N
InChIInChI=1S/C12H10ClNO4/c1-17-10-7-9(13)6-8(2-3-11(15)16)12(10)18-5-4-14/h2-3,6-7H,5H2,1H3,(H,15,16)/b3-2+
InChIKeyVWDFLHURONQLOA-NSCUHMNNSA-N
XLogP2.35
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 52.35
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

3-[2-(carboxymethoxy)-5-chloro-3-methoxyphenyl]prop-2-enoic acid
CID 57363162
(E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 104666589
(E)-3-[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 104666577
2-[2-[(E)-2-carboxyethenyl]-4-chloro-6-methoxyphenoxy]butanoic acid
CID 104666587
(E)-3-[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]prop-2-enoic acid
CID 19617541
(E)-3-[5-chloro-3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 104666607
3-(2-but-2-ynoxy-3,5-dichlorophenyl)prop-2-enoic acid
CID 76939175
3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
CID 28898022
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
(E)-3-(2-chloro-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 175120401
(Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid
CID 83969113
2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile
CID 4560575

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid (CID 104666638) is (E)-3-[5-chloro-2-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid is COc1cc(Cl)cc(/C=C/C(=O)O)c1OCC#N.
What is the InChIKey of (E)-3-[5-chloro-2-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is VWDFLHURONQLOA-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H10ClNO4/c1-17-10-7-9(13)6-8(2-3-11(15)16)12(10)18-5-4-14/h2-3,6-7H,5H2,1H3,(H,15,16)/b3-2+.
What are the key properties of (E)-3-[5-chloro-2-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid?
(E)-3-[5-chloro-2-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 267.67 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 104666638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).