2-[5-bromo-4-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid

C20H17BrN2O5 — CID 18530561

IUPAC2-[5-bromo-4-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C)c2)c(Br)cc1OCC(=O)O
InChIInChI=1S/C20H17BrN2O5/c1-12-4-3-5-15(6-12)23-20(26)14(10-22)7-13-8-17(27-2)18(9-16(13)21)28-11-19(24)25/h3-9H,11H2,1-2H3,(H,23,26)(H,24,25)/b14-7-
InChIKeyAKSCQWYPRNSYSO-AUWJEWJLSA-N
MW445.27 g/mol
LogP3.78
Rot. Bonds7

About 2-[5-bromo-4-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid

2-[5-bromo-4-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid (PubChem CID 18530561) has the molecular formula C20H17BrN2O5 and a molecular weight of 445.27 g/mol. Its IUPAC name is 2-[5-bromo-4-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-4-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
PubChem CID18530561
Molecular FormulaC20H17BrN2O5
Molecular Weight445.27 g/mol
Exact Mass444.03
IUPAC Name2-[5-bromo-4-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C)c2)c(Br)cc1OCC(=O)O
InChIInChI=1S/C20H17BrN2O5/c1-12-4-3-5-15(6-12)23-20(26)14(10-22)7-13-8-17(27-2)18(9-16(13)21)28-11-19(24)25/h3-9H,11H2,1-2H3,(H,23,26)(H,24,25)/b14-7-
InChIKeyAKSCQWYPRNSYSO-AUWJEWJLSA-N
XLogP3.78
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-bromo-4-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid with MolForge

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Related Compounds

2-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 2875948
2-[5-bromo-4-[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 1355422
(E)-2-cyano-N-(3-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 40612303
3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3706351
2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 126248283
(Z)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 18530560
2-[2-chloro-4-[(E)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetic acid
CID 1269354
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 6258142
(Z)-2-cyano-3-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126050808
(E)-2-cyano-3-(2,3-dimethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 7515684
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1269805
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7909185

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[5-bromo-4-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid (CID 18530561) is 2-[5-bromo-4-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[5-bromo-4-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[5-bromo-4-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid is COc1cc(/C=C(/C#N)C(=O)Nc2cccc(C)c2)c(Br)cc1OCC(=O)O.
What is the InChIKey of 2-[5-bromo-4-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is AKSCQWYPRNSYSO-AUWJEWJLSA-N. The full InChI is InChI=1S/C20H17BrN2O5/c1-12-4-3-5-15(6-12)23-20(26)14(10-22)7-13-8-17(27-2)18(9-16(13)21)28-11-19(24)25/h3-9H,11H2,1-2H3,(H,23,26)(H,24,25)/b14-7-.
What are the key properties of 2-[5-bromo-4-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid?
2-[5-bromo-4-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 445.27 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 18530561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).