N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]hexanamide

C21H20ClNO3 — CID 4562851

IUPACN-[3-chloro-4-(2-oxochromen-3-yl)phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1
InChIInChI=1S/C21H20ClNO3/c1-2-3-4-9-20(24)23-15-10-11-16(18(22)13-15)17-12-14-7-5-6-8-19(14)26-21(17)25/h5-8,10-13H,2-4,9H2,1H3,(H,23,24)
InChIKeyBIUFGOBTOBWYQH-UHFFFAOYSA-N
MW369.85 g/mol
LogP5.63
Rot. Bonds6

About N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]hexanamide

N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]hexanamide (PubChem CID 4562851) has the molecular formula C21H20ClNO3 and a molecular weight of 369.85 g/mol. Its IUPAC name is N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]hexanamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2-oxochromen-3-yl)phenyl]hexanamide
PubChem CID4562851
Molecular FormulaC21H20ClNO3
Molecular Weight369.85 g/mol
Exact Mass369.11
IUPAC NameN-[3-chloro-4-(2-oxochromen-3-yl)phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1
InChIInChI=1S/C21H20ClNO3/c1-2-3-4-9-20(24)23-15-10-11-16(18(22)13-15)17-12-14-7-5-6-8-19(14)26-21(17)25/h5-8,10-13H,2-4,9H2,1H3,(H,23,24)
InChIKeyBIUFGOBTOBWYQH-UHFFFAOYSA-N
XLogP5.63
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.85
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]benzamide
CID 3915161
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-2-naphthalen-1-yloxyacetamide
CID 3635368
2-(4-chloro-3-methylphenoxy)-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]acetamide
CID 4212244
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-methoxynaphthalene-2-carboxamide
CID 3440474
N-[3-chloro-4-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide
CID 169209212
4-chloro-N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 5026512
2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]acetic acid
CID 176885523
2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-4-nitrobenzamide
CID 2229836
N-(4-bromo-3-chlorophenyl)decanamide
CID 107620607
N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3933108
N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 5094011
3-[4-(ethylamino)-2-methylphenyl]chromen-2-one
CID 91688943

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]hexanamide?
The IUPAC name of N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]hexanamide (CID 4562851) is N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]hexanamide.
What is the SMILES notation for N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]hexanamide?
The canonical SMILES for N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]hexanamide is CCCCCC(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]hexanamide?
The InChIKey is BIUFGOBTOBWYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3/c1-2-3-4-9-20(24)23-15-10-11-16(18(22)13-15)17-12-14-7-5-6-8-19(14)26-21(17)25/h5-8,10-13H,2-4,9H2,1H3,(H,23,24).
What are the key properties of N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]hexanamide?
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]hexanamide has a molecular weight of 369.85 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]hexanamide is sourced from PubChem (CID 4562851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).