ethyl 3-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate

C24H23ClN2O5 — CID 95184913

IUPACethyl 3-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1cccc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)NC[C@H]2CCCO2)c1
InChIInChI=1S/C24H23ClN2O5/c1-2-30-24(29)15-5-3-6-18(12-15)27-23-20(22(28)26-14-19-7-4-10-31-19)13-16-11-17(25)8-9-21(16)32-23/h3,5-6,8-9,11-13,19H,2,4,7,10,14H2,1H3,(H,26,28)/b27-23-/t19-/m1/s1
InChIKeyYTKDFRYFJDBNQF-DASRABTFSA-N
MW454.91 g/mol
LogP4.40
Rot. Bonds6

About ethyl 3-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate

ethyl 3-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate (PubChem CID 95184913) has the molecular formula C24H23ClN2O5 and a molecular weight of 454.91 g/mol. Its IUPAC name is ethyl 3-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
PubChem CID95184913
Molecular FormulaC24H23ClN2O5
Molecular Weight454.91 g/mol
Exact Mass454.13
IUPAC Nameethyl 3-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1cccc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)NC[C@H]2CCCO2)c1
InChIInChI=1S/C24H23ClN2O5/c1-2-30-24(29)15-5-3-6-18(12-15)27-23-20(22(28)26-14-19-7-4-10-31-19)13-16-11-17(25)8-9-21(16)32-23/h3,5-6,8-9,11-13,19H,2,4,7,10,14H2,1H3,(H,26,28)/b27-23-/t19-/m1/s1
InChIKeyYTKDFRYFJDBNQF-DASRABTFSA-N
XLogP4.40
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate with MolForge

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Related Compounds

6-chloro-2-(3,4-dimethylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 51366998
6-chloro-2-(4-fluoro-3-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184972
methyl 4-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
CID 95184915
6-chloro-2-(4-methoxyphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184892
6-chloro-2-(4-chloro-2-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184968
ethyl 4-[[6-bromo-3-(oxolan-2-ylmethylcarbamoyl)chromen-2-ylidene]amino]benzoate
CID 51366912
6-chloro-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)iminochromene-3-carboxamide
CID 95184885
6-chloro-2-(5-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184990
6-chloro-2-(2,4-dimethylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184888
6-chloro-2-(2,5-dimethylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184890
6-bromo-2-(3-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 51366891
6-chloro-2-(4-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184948

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 3-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate (CID 95184913) is ethyl 3-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 3-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 3-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate is CCOC(=O)c1cccc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)NC[C@H]2CCCO2)c1.
What is the InChIKey of ethyl 3-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate?
The InChIKey is YTKDFRYFJDBNQF-DASRABTFSA-N. The full InChI is InChI=1S/C24H23ClN2O5/c1-2-30-24(29)15-5-3-6-18(12-15)27-23-20(22(28)26-14-19-7-4-10-31-19)13-16-11-17(25)8-9-21(16)32-23/h3,5-6,8-9,11-13,19H,2,4,7,10,14H2,1H3,(H,26,28)/b27-23-/t19-/m1/s1.
What are the key properties of ethyl 3-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate?
ethyl 3-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate has a molecular weight of 454.91 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate is sourced from PubChem (CID 95184913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).