2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid

C20H18N2O6 — CID 1118783

IUPAC2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1ccc(NC(=O)C(C#N)=Cc2ccc(OCC(=O)O)c(OC)c2)cc1
InChIInChI=1S/C20H18N2O6/c1-26-16-6-4-15(5-7-16)22-20(25)14(11-21)9-13-3-8-17(18(10-13)27-2)28-12-19(23)24/h3-10H,12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyBHUSBKLCFDFRDX-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.71
Rot. Bonds8

About 2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid

2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid (PubChem CID 1118783) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is 2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
PubChem CID1118783
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1ccc(NC(=O)C(C#N)=Cc2ccc(OCC(=O)O)c(OC)c2)cc1
InChIInChI=1S/C20H18N2O6/c1-26-16-6-4-15(5-7-16)22-20(25)14(11-21)9-13-3-8-17(18(10-13)27-2)28-12-19(23)24/h3-10H,12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyBHUSBKLCFDFRDX-UHFFFAOYSA-N
XLogP2.71
TPSA117.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 124551570
(Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 124548394
(Z)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2130654
(E)-2-cyano-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 7972171
3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
CID 4710809
2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 5013466
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 92898706
2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
CID 2208598
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126224260
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 26475961
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 6214668
methyl 4-[[(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126383416

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid (CID 1118783) is 2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid is COc1ccc(NC(=O)C(C#N)=Cc2ccc(OCC(=O)O)c(OC)c2)cc1.
What is the InChIKey of 2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is BHUSBKLCFDFRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-26-16-6-4-15(5-7-16)22-20(25)14(11-21)9-13-3-8-17(18(10-13)27-2)28-12-19(23)24/h3-10H,12H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid?
2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 382.37 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 1118783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).