3-chloro-5-ethoxy-N-(2-oxochromen-6-yl)-4-propoxybenzamide

C21H20ClNO5 — CID 52688828

IUPAC3-chloro-5-ethoxy-N-(2-oxochromen-6-yl)-4-propoxybenzamide
SMILESCCCOc1c(Cl)cc(C(=O)Nc2ccc3oc(=O)ccc3c2)cc1OCC
InChIInChI=1S/C21H20ClNO5/c1-3-9-27-20-16(22)11-14(12-18(20)26-4-2)21(25)23-15-6-7-17-13(10-15)5-8-19(24)28-17/h5-8,10-12H,3-4,9H2,1-2H3,(H,23,25)
InChIKeyRHRJVQCRKATIOR-UHFFFAOYSA-N
MW401.85 g/mol
LogP4.89
Rot. Bonds7

About 3-chloro-5-ethoxy-N-(2-oxochromen-6-yl)-4-propoxybenzamide

3-chloro-5-ethoxy-N-(2-oxochromen-6-yl)-4-propoxybenzamide (PubChem CID 52688828) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is 3-chloro-5-ethoxy-N-(2-oxochromen-6-yl)-4-propoxybenzamide.

Molecular Properties

Compound Name3-chloro-5-ethoxy-N-(2-oxochromen-6-yl)-4-propoxybenzamide
PubChem CID52688828
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Name3-chloro-5-ethoxy-N-(2-oxochromen-6-yl)-4-propoxybenzamide
SMILESCCCOc1c(Cl)cc(C(=O)Nc2ccc3oc(=O)ccc3c2)cc1OCC
InChIInChI=1S/C21H20ClNO5/c1-3-9-27-20-16(22)11-14(12-18(20)26-4-2)21(25)23-15-6-7-17-13(10-15)5-8-19(24)28-17/h5-8,10-12H,3-4,9H2,1-2H3,(H,23,25)
InChIKeyRHRJVQCRKATIOR-UHFFFAOYSA-N
XLogP4.89
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-ethoxy-N-(2-oxochromen-6-yl)benzamide
CID 40607334
3-chloro-5-ethoxy-N-(4-ethoxy-3-methoxyphenyl)-4-propoxybenzamide
CID 9102560
3-chloro-N-(3,4-dimethoxyphenyl)-5-ethoxy-4-propoxybenzamide
CID 26694948
N-(1,3-benzodioxol-5-yl)-3-chloro-5-ethoxy-4-propoxybenzamide
CID 2521191
3-chloro-5-ethoxy-N-[4-(2-methoxyethoxy)phenyl]-4-propoxybenzamide
CID 55658078
3-chloro-5-ethoxy-N-[3-(propanoylamino)phenyl]-4-propoxybenzamide
CID 38024353
4-butoxy-3-chloro-N-(4-chlorophenyl)-5-ethoxybenzamide
CID 7900588
3-chloro-5-ethoxy-N-(3-methoxyphenyl)-4-propoxybenzamide
CID 3610784
3-ethoxy-N-(2-oxochromen-6-yl)-4-(2-phenoxyethoxy)benzamide
CID 55978677
S-[4-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56529828
3-chloro-N-[2,6-di(propan-2-yl)phenyl]-5-ethoxy-4-propoxybenzamide
CID 18224809
3-chloro-5-ethoxy-N-[4-(2-oxoimidazolidin-1-yl)phenyl]-4-propoxybenzamide
CID 55484306

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethoxy-N-(2-oxochromen-6-yl)-4-propoxybenzamide?
The IUPAC name of 3-chloro-5-ethoxy-N-(2-oxochromen-6-yl)-4-propoxybenzamide (CID 52688828) is 3-chloro-5-ethoxy-N-(2-oxochromen-6-yl)-4-propoxybenzamide.
What is the SMILES notation for 3-chloro-5-ethoxy-N-(2-oxochromen-6-yl)-4-propoxybenzamide?
The canonical SMILES for 3-chloro-5-ethoxy-N-(2-oxochromen-6-yl)-4-propoxybenzamide is CCCOc1c(Cl)cc(C(=O)Nc2ccc3oc(=O)ccc3c2)cc1OCC.
What is the InChIKey of 3-chloro-5-ethoxy-N-(2-oxochromen-6-yl)-4-propoxybenzamide?
The InChIKey is RHRJVQCRKATIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO5/c1-3-9-27-20-16(22)11-14(12-18(20)26-4-2)21(25)23-15-6-7-17-13(10-15)5-8-19(24)28-17/h5-8,10-12H,3-4,9H2,1-2H3,(H,23,25).
What are the key properties of 3-chloro-5-ethoxy-N-(2-oxochromen-6-yl)-4-propoxybenzamide?
3-chloro-5-ethoxy-N-(2-oxochromen-6-yl)-4-propoxybenzamide has a molecular weight of 401.85 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethoxy-N-(2-oxochromen-6-yl)-4-propoxybenzamide is sourced from PubChem (CID 52688828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).