methyl 4-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate

C23H21ClN2O5 — CID 95184915

IUPACmethyl 4-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C23H21ClN2O5/c1-29-23(28)14-4-7-17(8-5-14)26-22-19(21(27)25-13-18-3-2-10-30-18)12-15-11-16(24)6-9-20(15)31-22/h4-9,11-12,18H,2-3,10,13H2,1H3,(H,25,27)/b26-22-/t18-/m1/s1
InChIKeyXOAOLDXZOOREMQ-PPFHAMGKSA-N
MW440.88 g/mol
LogP4.01
Rot. Bonds5

About methyl 4-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate

methyl 4-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate (PubChem CID 95184915) has the molecular formula C23H21ClN2O5 and a molecular weight of 440.88 g/mol. Its IUPAC name is methyl 4-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
PubChem CID95184915
Molecular FormulaC23H21ClN2O5
Molecular Weight440.88 g/mol
Exact Mass440.11
IUPAC Namemethyl 4-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C23H21ClN2O5/c1-29-23(28)14-4-7-17(8-5-14)26-22-19(21(27)25-13-18-3-2-10-30-18)12-15-11-16(24)6-9-20(15)31-22/h4-9,11-12,18H,2-3,10,13H2,1H3,(H,25,27)/b26-22-/t18-/m1/s1
InChIKeyXOAOLDXZOOREMQ-PPFHAMGKSA-N
XLogP4.01
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate with MolForge

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Related Compounds

6-chloro-2-(4-methoxyphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184892
6-chloro-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)iminochromene-3-carboxamide
CID 95184885
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
6-chloro-2-(4-chloro-2-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184968
6-chloro-2-(5-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184990
ethyl 3-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
CID 95184913
6-chloro-2-(2,4-dimethoxyphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 3171582
ethyl 4-[[6-bromo-3-(oxolan-2-ylmethylcarbamoyl)chromen-2-ylidene]amino]benzoate
CID 51366912
6-chloro-2-(4-chloro-2-fluorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184948
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate?
The IUPAC name of methyl 4-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate (CID 95184915) is methyl 4-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate is COC(=O)c1ccc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)NC[C@H]2CCCO2)cc1.
What is the InChIKey of methyl 4-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate?
The InChIKey is XOAOLDXZOOREMQ-PPFHAMGKSA-N. The full InChI is InChI=1S/C23H21ClN2O5/c1-29-23(28)14-4-7-17(8-5-14)26-22-19(21(27)25-13-18-3-2-10-30-18)12-15-11-16(24)6-9-20(15)31-22/h4-9,11-12,18H,2-3,10,13H2,1H3,(H,25,27)/b26-22-/t18-/m1/s1.
What are the key properties of methyl 4-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate?
methyl 4-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate has a molecular weight of 440.88 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-chloro-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate is sourced from PubChem (CID 95184915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).