ethyl 4-[[3-(acetylcarbamoyl)chromen-2-ylidene]amino]benzoate

C21H18N2O5 — CID 35207170

IUPACethyl 4-[[3-(acetylcarbamoyl)chromen-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=c2\oc3ccccc3cc2C(=O)NC(C)=O)cc1
InChIInChI=1S/C21H18N2O5/c1-3-27-21(26)14-8-10-16(11-9-14)23-20-17(19(25)22-13(2)24)12-15-6-4-5-7-18(15)28-20/h4-12H,3H2,1-2H3,(H,22,24,25)/b23-20-
InChIKeyXWAWRDWAZGDCMR-ATJXCDBQSA-N
MW378.38 g/mol
LogP3.12
Rot. Bonds4

About ethyl 4-[[3-(acetylcarbamoyl)chromen-2-ylidene]amino]benzoate

ethyl 4-[[3-(acetylcarbamoyl)chromen-2-ylidene]amino]benzoate (PubChem CID 35207170) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is ethyl 4-[[3-(acetylcarbamoyl)chromen-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(acetylcarbamoyl)chromen-2-ylidene]amino]benzoate
PubChem CID35207170
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Nameethyl 4-[[3-(acetylcarbamoyl)chromen-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=c2\oc3ccccc3cc2C(=O)NC(C)=O)cc1
InChIInChI=1S/C21H18N2O5/c1-3-27-21(26)14-8-10-16(11-9-14)23-20-17(19(25)22-13(2)24)12-15-6-4-5-7-18(15)28-20/h4-12H,3H2,1-2H3,(H,22,24,25)/b23-20-
InChIKeyXWAWRDWAZGDCMR-ATJXCDBQSA-N
XLogP3.12
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[3-[(2,4-dimethylphenyl)carbamoyl]chromen-2-ylidene]amino]benzoate
CID 51367933
N-acetyl-2-(4-acetylphenyl)imino-6-methoxychromene-3-carboxamide
CID 1020902
N-acetyl-2-(3-nitrophenyl)iminochromene-3-carboxamide
CID 3551881
methyl 4-[[3-(pyridin-2-ylcarbamoyl)chromen-2-ylidene]amino]benzoate
CID 51367720
N-methyl-2-phenyliminochromene-3-carboxamide
CID 826595
2-(4-carbamoylphenyl)imino-N-(4-methoxyphenyl)chromene-3-carboxamide
CID 51368024
2-(4-ethoxyphenyl)imino-N-(6-methyl-2-pyridinyl)chromene-3-carboxamide
CID 51367828
ethyl 4-[[6-bromo-3-(oxolan-2-ylmethylcarbamoyl)chromen-2-ylidene]amino]benzoate
CID 51366912
2-(4-ethylphenyl)imino-N-(5-methyl-2-pyridinyl)chromene-3-carboxamide
CID 51367761
ethyl 2-[[3-[(4-fluorophenyl)carbamoyl]chromen-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4077063
2-(4-methoxyphenyl)imino-N-(6-methyl-2-pyridinyl)chromene-3-carboxamide
CID 51370455
ethyl 4-[[8-methoxy-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
CID 95185035

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(acetylcarbamoyl)chromen-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(acetylcarbamoyl)chromen-2-ylidene]amino]benzoate (CID 35207170) is ethyl 4-[[3-(acetylcarbamoyl)chromen-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(acetylcarbamoyl)chromen-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(acetylcarbamoyl)chromen-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=c2\oc3ccccc3cc2C(=O)NC(C)=O)cc1.
What is the InChIKey of ethyl 4-[[3-(acetylcarbamoyl)chromen-2-ylidene]amino]benzoate?
The InChIKey is XWAWRDWAZGDCMR-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-3-27-21(26)14-8-10-16(11-9-14)23-20-17(19(25)22-13(2)24)12-15-6-4-5-7-18(15)28-20/h4-12H,3H2,1-2H3,(H,22,24,25)/b23-20-.
What are the key properties of ethyl 4-[[3-(acetylcarbamoyl)chromen-2-ylidene]amino]benzoate?
ethyl 4-[[3-(acetylcarbamoyl)chromen-2-ylidene]amino]benzoate has a molecular weight of 378.38 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(acetylcarbamoyl)chromen-2-ylidene]amino]benzoate is sourced from PubChem (CID 35207170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).