ethyl 4-[[6-bromo-3-(oxolan-2-ylmethylcarbamoyl)chromen-2-ylidene]amino]benzoate

C24H23BrN2O5 — CID 51366912

IUPACethyl 4-[[6-bromo-3-(oxolan-2-ylmethylcarbamoyl)chromen-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C24H23BrN2O5/c1-2-30-24(29)15-5-8-18(9-6-15)27-23-20(22(28)26-14-19-4-3-11-31-19)13-16-12-17(25)7-10-21(16)32-23/h5-10,12-13,19H,2-4,11,14H2,1H3,(H,26,28)/b27-23-
InChIKeyWWXAIFNPCLEDKR-VYIQYICTSA-N
MW499.36 g/mol
LogP4.51
Rot. Bonds6

About ethyl 4-[[6-bromo-3-(oxolan-2-ylmethylcarbamoyl)chromen-2-ylidene]amino]benzoate

ethyl 4-[[6-bromo-3-(oxolan-2-ylmethylcarbamoyl)chromen-2-ylidene]amino]benzoate (PubChem CID 51366912) has the molecular formula C24H23BrN2O5 and a molecular weight of 499.36 g/mol. Its IUPAC name is ethyl 4-[[6-bromo-3-(oxolan-2-ylmethylcarbamoyl)chromen-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-bromo-3-(oxolan-2-ylmethylcarbamoyl)chromen-2-ylidene]amino]benzoate
PubChem CID51366912
Molecular FormulaC24H23BrN2O5
Molecular Weight499.36 g/mol
Exact Mass498.08
IUPAC Nameethyl 4-[[6-bromo-3-(oxolan-2-ylmethylcarbamoyl)chromen-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C24H23BrN2O5/c1-2-30-24(29)15-5-8-18(9-6-15)27-23-20(22(28)26-14-19-4-3-11-31-19)13-16-12-17(25)7-10-21(16)32-23/h5-10,12-13,19H,2-4,11,14H2,1H3,(H,26,28)/b27-23-
InChIKeyWWXAIFNPCLEDKR-VYIQYICTSA-N
XLogP4.51
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-bromo-2-(4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184750
6-bromo-2-(4-methylsulfanylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184855
6-bromo-2-(3-chloro-4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184848
6-bromo-2-(3-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 51366891
methyl 4-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
CID 95184915
ethyl 4-[[8-methoxy-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
CID 95185035
ethyl 4-[[8-methoxy-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
CID 95185034
6-bromo-2-(2-methylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184747
6-bromo-2-(2-ethoxyphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184777
ethyl 3-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
CID 95184913
6-bromo-2-(5-chloro-2-methylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184843
6-bromo-2-(2-fluoro-5-methylphenyl)imino-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184857

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-bromo-3-(oxolan-2-ylmethylcarbamoyl)chromen-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[6-bromo-3-(oxolan-2-ylmethylcarbamoyl)chromen-2-ylidene]amino]benzoate (CID 51366912) is ethyl 4-[[6-bromo-3-(oxolan-2-ylmethylcarbamoyl)chromen-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-bromo-3-(oxolan-2-ylmethylcarbamoyl)chromen-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-bromo-3-(oxolan-2-ylmethylcarbamoyl)chromen-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NCC2CCCO2)cc1.
What is the InChIKey of ethyl 4-[[6-bromo-3-(oxolan-2-ylmethylcarbamoyl)chromen-2-ylidene]amino]benzoate?
The InChIKey is WWXAIFNPCLEDKR-VYIQYICTSA-N. The full InChI is InChI=1S/C24H23BrN2O5/c1-2-30-24(29)15-5-8-18(9-6-15)27-23-20(22(28)26-14-19-4-3-11-31-19)13-16-12-17(25)7-10-21(16)32-23/h5-10,12-13,19H,2-4,11,14H2,1H3,(H,26,28)/b27-23-.
What are the key properties of ethyl 4-[[6-bromo-3-(oxolan-2-ylmethylcarbamoyl)chromen-2-ylidene]amino]benzoate?
ethyl 4-[[6-bromo-3-(oxolan-2-ylmethylcarbamoyl)chromen-2-ylidene]amino]benzoate has a molecular weight of 499.36 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-bromo-3-(oxolan-2-ylmethylcarbamoyl)chromen-2-ylidene]amino]benzoate is sourced from PubChem (CID 51366912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).