ethyl 4-[[8-methoxy-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate

C25H26N2O6 — CID 95185035

IUPACethyl 4-[[8-methoxy-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=c2\oc3c(OC)cccc3cc2C(=O)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C25H26N2O6/c1-3-31-25(29)16-9-11-18(12-10-16)27-24-20(23(28)26-15-19-7-5-13-32-19)14-17-6-4-8-21(30-2)22(17)33-24/h4,6,8-12,14,19H,3,5,7,13,15H2,1-2H3,(H,26,28)/b27-24-/t19-/m1/s1
InChIKeyNDUXOBLIPQUMOR-FCSFWHPOSA-N
MW450.49 g/mol
LogP3.76
Rot. Bonds7

About ethyl 4-[[8-methoxy-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate

ethyl 4-[[8-methoxy-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate (PubChem CID 95185035) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is ethyl 4-[[8-methoxy-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[8-methoxy-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
PubChem CID95185035
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Nameethyl 4-[[8-methoxy-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=c2\oc3c(OC)cccc3cc2C(=O)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C25H26N2O6/c1-3-31-25(29)16-9-11-18(12-10-16)27-24-20(23(28)26-15-19-7-5-13-32-19)14-17-6-4-8-21(30-2)22(17)33-24/h4,6,8-12,14,19H,3,5,7,13,15H2,1-2H3,(H,26,28)/b27-24-/t19-/m1/s1
InChIKeyNDUXOBLIPQUMOR-FCSFWHPOSA-N
XLogP3.76
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[8-methoxy-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[8-methoxy-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
CID 95185034
2-(4-carbamoylphenyl)imino-8-methoxy-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 51367191
2-(4-fluorophenyl)imino-8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 1135040
2-(3-fluorophenyl)imino-8-methoxy-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95185039
8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]iminochromene-3-carboxamide
CID 95185070
ethyl 4-[[6-bromo-3-(oxolan-2-ylmethylcarbamoyl)chromen-2-ylidene]amino]benzoate
CID 51366912
2-(3-chloro-2-methylphenyl)imino-8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95185082
2-(2-chloro-5-fluorophenyl)imino-8-methoxy-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95185059
2-(3-chloro-2-fluorophenyl)imino-8-methoxy-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95185062
ethyl 3-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
CID 95184913
2-(3-methoxyphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 1134964
methyl 4-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
CID 95184915

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[8-methoxy-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[8-methoxy-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate (CID 95185035) is ethyl 4-[[8-methoxy-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[8-methoxy-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[8-methoxy-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=c2\oc3c(OC)cccc3cc2C(=O)NC[C@H]2CCCO2)cc1.
What is the InChIKey of ethyl 4-[[8-methoxy-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate?
The InChIKey is NDUXOBLIPQUMOR-FCSFWHPOSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-3-31-25(29)16-9-11-18(12-10-16)27-24-20(23(28)26-15-19-7-5-13-32-19)14-17-6-4-8-21(30-2)22(17)33-24/h4,6,8-12,14,19H,3,5,7,13,15H2,1-2H3,(H,26,28)/b27-24-/t19-/m1/s1.
What are the key properties of ethyl 4-[[8-methoxy-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate?
ethyl 4-[[8-methoxy-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate has a molecular weight of 450.49 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[8-methoxy-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate is sourced from PubChem (CID 95185035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).