methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate

C24H16Cl2N2O6 — CID 108746325

IUPACmethyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=O)/C=C/c1coc2ccc(C)cc2c1=O
InChIInChI=1S/C24H16Cl2N2O6/c1-12-6-8-17-14(10-12)22(30)13(11-33-17)7-9-18(29)27-23-20(24(31)32-2)21(28-34-23)19-15(25)4-3-5-16(19)26/h3-11H,1-2H3,(H,27,29)/b9-7+
InChIKeyMNLSVXZSVIXQBA-VQHVLOKHSA-N
MW499.31 g/mol
LogP5.50
Rot. Bonds5

About methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate

methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate (PubChem CID 108746325) has the molecular formula C24H16Cl2N2O6 and a molecular weight of 499.31 g/mol. Its IUPAC name is methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate
PubChem CID108746325
Molecular FormulaC24H16Cl2N2O6
Molecular Weight499.31 g/mol
Exact Mass498.04
IUPAC Namemethyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=O)/C=C/c1coc2ccc(C)cc2c1=O
InChIInChI=1S/C24H16Cl2N2O6/c1-12-6-8-17-14(10-12)22(30)13(11-33-17)7-9-18(29)27-23-20(24(31)32-2)21(28-34-23)19-15(25)4-3-5-16(19)26/h3-11H,1-2H3,(H,27,29)/b9-7+
InChIKeyMNLSVXZSVIXQBA-VQHVLOKHSA-N
XLogP5.50
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.31
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate
CID 108768569
methyl 3-(2,6-dichlorophenyl)-5-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]-1,2-oxazole-4-carboxylate
CID 108746344
3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid
CID 108792883
(E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792892
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 108805085
methyl 3-(2,6-dichlorophenyl)-5-[(3-methoxycarbonylbenzoyl)amino]-1,2-oxazole-4-carboxylate
CID 108746352
(E)-N-ethyl-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792993
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108804988
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-propan-2-ylprop-2-enamide
CID 108805012
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one
CID 2900899
2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]acetic acid
CID 108792937
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 108804960

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate (CID 108746325) is methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=O)/C=C/c1coc2ccc(C)cc2c1=O.
What is the InChIKey of methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate?
The InChIKey is MNLSVXZSVIXQBA-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H16Cl2N2O6/c1-12-6-8-17-14(10-12)22(30)13(11-33-17)7-9-18(29)27-23-20(24(31)32-2)21(28-34-23)19-15(25)4-3-5-16(19)26/h3-11H,1-2H3,(H,27,29)/b9-7+.
What are the key properties of methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate?
methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate has a molecular weight of 499.31 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 108746325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).