N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)-2,2,3,3,4,4,4-heptafluorobutanamide

C15H9ClF7NO4 — CID 19018394

IUPACN-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCCOc1oc(=O)c2cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc2c1Cl
InChIInChI=1S/C15H9ClF7NO4/c1-2-27-11-9(16)7-4-3-6(5-8(7)10(25)28-11)24-12(26)13(17,18)14(19,20)15(21,22)23/h3-5H,2H2,1H3,(H,24,26)
InChIKeyLPHYCQKYGKPEOP-UHFFFAOYSA-N
MW435.68 g/mol
LogP4.62
Rot. Bonds5

About N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)-2,2,3,3,4,4,4-heptafluorobutanamide

N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 19018394) has the molecular formula C15H9ClF7NO4 and a molecular weight of 435.68 g/mol. Its IUPAC name is N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID19018394
Molecular FormulaC15H9ClF7NO4
Molecular Weight435.68 g/mol
Exact Mass435.01
IUPAC NameN-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCCOc1oc(=O)c2cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc2c1Cl
InChIInChI=1S/C15H9ClF7NO4/c1-2-27-11-9(16)7-4-3-6(5-8(7)10(25)28-11)24-12(26)13(17,18)14(19,20)15(21,22)23/h3-5H,2H2,1H3,(H,24,26)
InChIKeyLPHYCQKYGKPEOP-UHFFFAOYSA-N
XLogP4.62
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.68
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)carbamate
CID 19018393
1-adamantyl N-[4-chloro-3-(2-methoxyethoxy)-1-oxoisochromen-7-yl]carbamate
CID 510324
N-(2-ethoxyphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
CID 4608995
prop-2-enyl N-(4-chloro-3-methoxy-1-oxoisochromen-7-yl)carbamate
CID 71524726
3-(7-acetamido-4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate
CID 10384490
N-(4-ethylphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
CID 3604613
2,2,3,3,4,4,4-heptafluoro-N-(3-methylphenyl)butanamide
CID 532100
N-[3-[1-(carbamothioylamino)propoxy]-4-chloro-1-oxoisochromen-7-yl]benzamide
CID 87908340
2,2,3,3,4,4,4-heptafluoro-N-[4-(trifluoromethyl)phenyl]butanamide
CID 17071374
2,2,3,3,4,4,4-heptafluoro-N-phenylbutanamide
CID 9556
N-(3,4-dichlorophenyl)-2,2,3,3,3-pentafluoropropanamide
CID 14274634
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methoxyphenyl)nonanamide
CID 5048807

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)-2,2,3,3,4,4,4-heptafluorobutanamide (CID 19018394) is N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)-2,2,3,3,4,4,4-heptafluorobutanamide is CCOc1oc(=O)c2cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc2c1Cl.
What is the InChIKey of N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is LPHYCQKYGKPEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF7NO4/c1-2-27-11-9(16)7-4-3-6(5-8(7)10(25)28-11)24-12(26)13(17,18)14(19,20)15(21,22)23/h3-5H,2H2,1H3,(H,24,26).
What are the key properties of N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 435.68 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 19018394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).