(2S)-2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid

C20H17BrN2O5 — CID 126017316

IUPAC(2S)-2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C20H17BrN2O5/c1-12(20(25)26)28-17-8-3-13(10-18(17)27-2)9-14(11-22)19(24)23-16-6-4-15(21)5-7-16/h3-10,12H,1-2H3,(H,23,24)(H,25,26)/b14-9-/t12-/m0/s1
InChIKeyDHFRNFPDYZRPNX-CJAAZZPWSA-N
MW445.27 g/mol
LogP3.86
Rot. Bonds7

About (2S)-2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid

(2S)-2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 126017316) has the molecular formula C20H17BrN2O5 and a molecular weight of 445.27 g/mol. Its IUPAC name is (2S)-2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
PubChem CID126017316
Molecular FormulaC20H17BrN2O5
Molecular Weight445.27 g/mol
Exact Mass444.03
IUPAC Name(2S)-2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C20H17BrN2O5/c1-12(20(25)26)28-17-8-3-13(10-18(17)27-2)9-14(11-22)19(24)23-16-6-4-15(21)5-7-16/h3-10,12H,1-2H3,(H,23,24)(H,25,26)/b14-9-/t12-/m0/s1
InChIKeyDHFRNFPDYZRPNX-CJAAZZPWSA-N
XLogP3.86
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 ≤ 53.86
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'}

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Related Compounds

(2S)-2-[4-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 126026123
(2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 126016002
3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 3968752
(2S)-2-[4-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 126016979
(Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2445116
3-(4-butan-2-yloxy-3-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 4313137
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1271535
methyl 5-[[4-[3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 3946798
ethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate
CID 2130588
2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 1118783
(E)-2-cyano-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 7972171
(E)-2-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]-N-phenylprop-2-enamide
CID 43011974

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid (CID 126017316) is (2S)-2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid is COc1cc(/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)ccc1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is DHFRNFPDYZRPNX-CJAAZZPWSA-N. The full InChI is InChI=1S/C20H17BrN2O5/c1-12(20(25)26)28-17-8-3-13(10-18(17)27-2)9-14(11-22)19(24)23-16-6-4-15(21)5-7-16/h3-10,12H,1-2H3,(H,23,24)(H,25,26)/b14-9-/t12-/m0/s1.
What are the key properties of (2S)-2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid?
(2S)-2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 445.27 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126017316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).