2-oxo-N-[2,2,2-trichloro-1-[2-(4-methoxyphenyl)ethylamino]ethyl]chromene-3-carboxamide

C21H19Cl3N2O4 — CID 18884970

IUPAC2-oxo-N-[2,2,2-trichloro-1-[2-(4-methoxyphenyl)ethylamino]ethyl]chromene-3-carboxamide
SMILESCOc1ccc(CCNC(NC(=O)c2cc3ccccc3oc2=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C21H19Cl3N2O4/c1-29-15-8-6-13(7-9-15)10-11-25-20(21(22,23)24)26-18(27)16-12-14-4-2-3-5-17(14)30-19(16)28/h2-9,12,20,25H,10-11H2,1H3,(H,26,27)
InChIKeyBLHKPRVFTBKLCM-UHFFFAOYSA-N
MW469.75 g/mol
LogP4.06
Rot. Bonds7

About 2-oxo-N-[2,2,2-trichloro-1-[2-(4-methoxyphenyl)ethylamino]ethyl]chromene-3-carboxamide

2-oxo-N-[2,2,2-trichloro-1-[2-(4-methoxyphenyl)ethylamino]ethyl]chromene-3-carboxamide (PubChem CID 18884970) has the molecular formula C21H19Cl3N2O4 and a molecular weight of 469.75 g/mol. Its IUPAC name is 2-oxo-N-[2,2,2-trichloro-1-[2-(4-methoxyphenyl)ethylamino]ethyl]chromene-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-[2,2,2-trichloro-1-[2-(4-methoxyphenyl)ethylamino]ethyl]chromene-3-carboxamide
PubChem CID18884970
Molecular FormulaC21H19Cl3N2O4
Molecular Weight469.75 g/mol
Exact Mass468.04
IUPAC Name2-oxo-N-[2,2,2-trichloro-1-[2-(4-methoxyphenyl)ethylamino]ethyl]chromene-3-carboxamide
SMILESCOc1ccc(CCNC(NC(=O)c2cc3ccccc3oc2=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C21H19Cl3N2O4/c1-29-15-8-6-13(7-9-15)10-11-25-20(21(22,23)24)26-18(27)16-12-14-4-2-3-5-17(14)30-19(16)28/h2-9,12,20,25H,10-11H2,1H3,(H,26,27)
InChIKeyBLHKPRVFTBKLCM-UHFFFAOYSA-N
XLogP4.06
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.75
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[(1S)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]benzamide
CID 1099721
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-oxochromene-3-carboxamide
CID 51201859
ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate
CID 7044549
N-[2-(4-fluorophenyl)ethyl]-2-oxochromene-3-carboxamide
CID 1244317
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19186639
N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 41318549
3-methoxy-2-[(2-oxochromene-3-carbonyl)amino]propanoic acid
CID 81084500
N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-2-oxochromene-3-carboxamide
CID 33430522
2-[(7-methoxy-2-oxochromene-3-carbonyl)amino]propanedioic acid
CID 20823648
7-methoxy-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
CID 5262259
N-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 17326877
methyl N-(2-oxochromene-3-carbonyl)carbamate
CID 901757

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[2,2,2-trichloro-1-[2-(4-methoxyphenyl)ethylamino]ethyl]chromene-3-carboxamide?
The IUPAC name of 2-oxo-N-[2,2,2-trichloro-1-[2-(4-methoxyphenyl)ethylamino]ethyl]chromene-3-carboxamide (CID 18884970) is 2-oxo-N-[2,2,2-trichloro-1-[2-(4-methoxyphenyl)ethylamino]ethyl]chromene-3-carboxamide.
What is the SMILES notation for 2-oxo-N-[2,2,2-trichloro-1-[2-(4-methoxyphenyl)ethylamino]ethyl]chromene-3-carboxamide?
The canonical SMILES for 2-oxo-N-[2,2,2-trichloro-1-[2-(4-methoxyphenyl)ethylamino]ethyl]chromene-3-carboxamide is COc1ccc(CCNC(NC(=O)c2cc3ccccc3oc2=O)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2-oxo-N-[2,2,2-trichloro-1-[2-(4-methoxyphenyl)ethylamino]ethyl]chromene-3-carboxamide?
The InChIKey is BLHKPRVFTBKLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N2O4/c1-29-15-8-6-13(7-9-15)10-11-25-20(21(22,23)24)26-18(27)16-12-14-4-2-3-5-17(14)30-19(16)28/h2-9,12,20,25H,10-11H2,1H3,(H,26,27).
What are the key properties of 2-oxo-N-[2,2,2-trichloro-1-[2-(4-methoxyphenyl)ethylamino]ethyl]chromene-3-carboxamide?
2-oxo-N-[2,2,2-trichloro-1-[2-(4-methoxyphenyl)ethylamino]ethyl]chromene-3-carboxamide has a molecular weight of 469.75 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[2,2,2-trichloro-1-[2-(4-methoxyphenyl)ethylamino]ethyl]chromene-3-carboxamide is sourced from PubChem (CID 18884970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).