N-[2-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C26H20ClF2NO4 — CID 121301402

IUPACN-[2-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESO=C(NC1CC(c2cccc(Cl)c2)Oc2ccccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C26H20ClF2NO4/c27-17-5-3-4-15(12-17)22-14-19(18-6-1-2-7-20(18)32-22)30-24(31)25(10-11-25)16-8-9-21-23(13-16)34-26(28,29)33-21/h1-9,12-13,19,22H,10-11,14H2,(H,30,31)
InChIKeyFWLFUQFVVJVAJR-UHFFFAOYSA-N
MW483.90 g/mol
LogP6.07
Rot. Bonds4

About N-[2-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[2-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 121301402) has the molecular formula C26H20ClF2NO4 and a molecular weight of 483.90 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID121301402
Molecular FormulaC26H20ClF2NO4
Molecular Weight483.90 g/mol
Exact Mass483.10
IUPAC NameN-[2-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESO=C(NC1CC(c2cccc(Cl)c2)Oc2ccccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C26H20ClF2NO4/c27-17-5-3-4-15(12-17)22-14-19(18-6-1-2-7-20(18)32-22)30-24(31)25(10-11-25)16-8-9-21-23(13-16)34-26(28,29)33-21/h1-9,12-13,19,22H,10-11,14H2,(H,30,31)
InChIKeyFWLFUQFVVJVAJR-UHFFFAOYSA-N
XLogP6.07
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.90
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 121301402) is N-[2-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is O=C(NC1CC(c2cccc(Cl)c2)Oc2ccccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of N-[2-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is FWLFUQFVVJVAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF2NO4/c27-17-5-3-4-15(12-17)22-14-19(18-6-1-2-7-20(18)32-22)30-24(31)25(10-11-25)16-8-9-21-23(13-16)34-26(28,29)33-21/h1-9,12-13,19,22H,10-11,14H2,(H,30,31).
What are the key properties of N-[2-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[2-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 483.90 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 121301402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).