6,8-dichloro-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide

C14H13Cl2NO4 — CID 18524696

IUPAC6,8-dichloro-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide
SMILESCOCCCNC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C14H13Cl2NO4/c1-20-4-2-3-17-13(18)10-6-8-5-9(15)7-11(16)12(8)21-14(10)19/h5-7H,2-4H2,1H3,(H,17,18)
InChIKeyXGWOCMZNMSCOMQ-UHFFFAOYSA-N
MW330.17 g/mol
LogP2.87
Rot. Bonds5

About 6,8-dichloro-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide

6,8-dichloro-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide (PubChem CID 18524696) has the molecular formula C14H13Cl2NO4 and a molecular weight of 330.17 g/mol. Its IUPAC name is 6,8-dichloro-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6,8-dichloro-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide
PubChem CID18524696
Molecular FormulaC14H13Cl2NO4
Molecular Weight330.17 g/mol
Exact Mass329.02
IUPAC Name6,8-dichloro-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide
SMILESCOCCCNC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C14H13Cl2NO4/c1-20-4-2-3-17-13(18)10-6-8-5-9(15)7-11(16)12(8)21-14(10)19/h5-7H,2-4H2,1H3,(H,17,18)
InChIKeyXGWOCMZNMSCOMQ-UHFFFAOYSA-N
XLogP2.87
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 6,8-dichloro-2-oxochromene-3-carboxylate
CID 75527754
6,8-dichloro-3-(6,8-dichloro-2-oxochromene-3-carbonyl)chromen-2-one
CID 12002419
8-ethoxy-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide
CID 16645433
6-methoxy-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide
CID 2148152
6,8-dichloro-N-(2,5-dichlorophenyl)-2-oxochromene-3-carboxamide
CID 2283975
6,8-dichloro-N-[(1S,2R)-2-methylcyclohexyl]-2-oxochromene-3-carboxamide
CID 7366905
4-chloro-2-hydroxy-N-(3-methoxypropyl)benzamide
CID 43090061
N-(3-methoxypropyl)-2-(2,4,6-trichloroanilino)acetamide
CID 61486510
[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-methylbenzoate
CID 19185930
2-bromo-4-chloro-N-(4-methoxybutyl)benzamide
CID 103763962
4-chloro-N-(3-methoxypropyl)-6-methylpyridine-3-carboxamide
CID 81225395
8-chloro-2-oxo-N-(2-phenylethyl)chromene-3-carboxamide
CID 100794727

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6,8-dichloro-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide (CID 18524696) is 6,8-dichloro-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6,8-dichloro-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6,8-dichloro-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide is COCCCNC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O.
What is the InChIKey of 6,8-dichloro-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide?
The InChIKey is XGWOCMZNMSCOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO4/c1-20-4-2-3-17-13(18)10-6-8-5-9(15)7-11(16)12(8)21-14(10)19/h5-7H,2-4H2,1H3,(H,17,18).
What are the key properties of 6,8-dichloro-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide?
6,8-dichloro-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide has a molecular weight of 330.17 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 18524696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).