N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide

C22H21ClN2O5 — CID 108764717

IUPACN-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)NC3CCOc4ccc(Cl)cc43)cc2C1=O
InChIInChI=1S/C22H21ClN2O5/c1-29-9-2-8-25-21(27)15-5-3-13(11-16(15)22(25)28)20(26)24-18-7-10-30-19-6-4-14(23)12-17(18)19/h3-6,11-12,18H,2,7-10H2,1H3,(H,24,26)
InChIKeyVNUPNRBMTXFXEJ-UHFFFAOYSA-N
MW428.87 g/mol
LogP3.23
Rot. Bonds6

About N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide

N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 108764717) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID108764717
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC NameN-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)NC3CCOc4ccc(Cl)cc43)cc2C1=O
InChIInChI=1S/C22H21ClN2O5/c1-29-9-2-8-25-21(27)15-5-3-13(11-16(15)22(25)28)20(26)24-18-7-10-30-19-6-4-14(23)12-17(18)19/h3-6,11-12,18H,2,7-10H2,1H3,(H,24,26)
InChIKeyVNUPNRBMTXFXEJ-UHFFFAOYSA-N
XLogP3.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 108764722
4-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 108764686
N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 108764719
3,4-dichloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 108764672
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 31971686
N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2-methylpropoxy)benzamide
CID 108742175
2-(3-methoxypropyl)-1,3-dioxo-N-(1-pentanoylpiperidin-4-yl)isoindole-5-carboxamide
CID 108551812
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55727336
2-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)propanamide
CID 108742262
2-(3-methoxypropyl)-N-[2-(2-methylpropanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 32974762
N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 108742214
2-(3-methoxypropyl)-N-(4-methylpiperazin-4-ium-1-yl)-1,3-dioxoisoindole-5-carboxamide
CID 9205419

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide (CID 108764717) is N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide is COCCCN1C(=O)c2ccc(C(=O)NC3CCOc4ccc(Cl)cc43)cc2C1=O.
What is the InChIKey of N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is VNUPNRBMTXFXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-29-9-2-8-25-21(27)15-5-3-13(11-16(15)22(25)28)20(26)24-18-7-10-30-19-6-4-14(23)12-17(18)19/h3-6,11-12,18H,2,7-10H2,1H3,(H,24,26).
What are the key properties of N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 428.87 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 108764717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).