[2-chloro-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate

C20H14ClN3O6 — CID 170917344

IUPAC[2-chloro-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cc(C)on2)cc(Cl)c1OC(=O)c1ccco1
InChIInChI=1S/C20H14ClN3O6/c1-11-6-17(24-30-11)23-19(25)13(10-22)7-12-8-14(21)18(16(9-12)27-2)29-20(26)15-4-3-5-28-15/h3-9H,1-2H3,(H,23,24,25)/b13-7-
InChIKeyXQGSMSHMKKGSTG-QPEQYQDCSA-N
MW427.80 g/mol
LogP4.00
Rot. Bonds6

About [2-chloro-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate

[2-chloro-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate (PubChem CID 170917344) has the molecular formula C20H14ClN3O6 and a molecular weight of 427.80 g/mol. Its IUPAC name is [2-chloro-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-chloro-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate
PubChem CID170917344
Molecular FormulaC20H14ClN3O6
Molecular Weight427.80 g/mol
Exact Mass427.06
IUPAC Name[2-chloro-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cc(C)on2)cc(Cl)c1OC(=O)c1ccco1
InChIInChI=1S/C20H14ClN3O6/c1-11-6-17(24-30-11)23-19(25)13(10-22)7-12-8-14(21)18(16(9-12)27-2)29-20(26)15-4-3-5-28-15/h3-9H,1-2H3,(H,23,24,25)/b13-7-
InChIKeyXQGSMSHMKKGSTG-QPEQYQDCSA-N
XLogP4.00
TPSA127.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.80
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-chloro-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(Z)-3-[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170916289
[2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzoate
CID 170916998
(Z)-3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170917516
3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 171333434
2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 171333388
(Z)-3-[4-[3-(2-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170917420
[4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methylbenzoate
CID 170917257
(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
CID 7515561
3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 4820169
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 2106814
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 2106815
[2-bromo-4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfanyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate
CID 171331884

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate?
The IUPAC name of [2-chloro-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate (CID 170917344) is [2-chloro-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate.
What is the SMILES notation for [2-chloro-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate?
The canonical SMILES for [2-chloro-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate is COc1cc(/C=C(/C#N)C(=O)Nc2cc(C)on2)cc(Cl)c1OC(=O)c1ccco1.
What is the InChIKey of [2-chloro-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate?
The InChIKey is XQGSMSHMKKGSTG-QPEQYQDCSA-N. The full InChI is InChI=1S/C20H14ClN3O6/c1-11-6-17(24-30-11)23-19(25)13(10-22)7-12-8-14(21)18(16(9-12)27-2)29-20(26)15-4-3-5-28-15/h3-9H,1-2H3,(H,23,24,25)/b13-7-.
What are the key properties of [2-chloro-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate?
[2-chloro-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate has a molecular weight of 427.80 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 170917344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).