N-[2-(4-chlorophenyl)ethyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide

C25H20ClNO3 — CID 15990705

IUPACN-[2-(4-chlorophenyl)ethyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
SMILESCc1ccc(-c2c(C(=O)NCCc3ccc(Cl)cc3)oc(=O)c3ccccc23)cc1
InChIInChI=1S/C25H20ClNO3/c1-16-6-10-18(11-7-16)22-20-4-2-3-5-21(20)25(29)30-23(22)24(28)27-15-14-17-8-12-19(26)13-9-17/h2-13H,14-15H2,1H3,(H,27,28)
InChIKeyFCAMJXKPJMDSDG-UHFFFAOYSA-N
MW417.89 g/mol
LogP5.39
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide

N-[2-(4-chlorophenyl)ethyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide (PubChem CID 15990705) has the molecular formula C25H20ClNO3 and a molecular weight of 417.89 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
PubChem CID15990705
Molecular FormulaC25H20ClNO3
Molecular Weight417.89 g/mol
Exact Mass417.11
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
SMILESCc1ccc(-c2c(C(=O)NCCc3ccc(Cl)cc3)oc(=O)c3ccccc23)cc1
InChIInChI=1S/C25H20ClNO3/c1-16-6-10-18(11-7-16)22-20-4-2-3-5-21(20)25(29)30-23(22)24(28)27-15-14-17-8-12-19(26)13-9-17/h2-13H,14-15H2,1H3,(H,27,28)
InChIKeyFCAMJXKPJMDSDG-UHFFFAOYSA-N
XLogP5.39
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.89
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(Cyclohexylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 4782886
N-benzyl-N-butyl-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide
CID 15990734
[2-[2-(2,4-Dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2097616
(4-Chlorophenyl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 2417389
2-(4-methylphenyl)-2-oxo-1-phenylethyl N-(4-chlorobenzoyl)glycinate
CID 2926382
[2-[2-(2,4-Dichlorophenyl)ethylamino]-2-oxoethyl] 2-benzoylbenzoate
CID 3436968
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(4-methylbenzoyl)benzoate
CID 4017767
N-benzyl-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide
CID 4062776
N-isopropyl-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide
CID 4660203
4-(4-methylphenyl)-1-oxo-N-phenethyl-1H-isochromene-3-carboxamide
CID 15990713
N-benzyl-N-methyl-1-oxo-4-phenyl-1H-isochromene-3-carboxamide
CID 12005263
N-benzyl-N-methyl-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide
CID 12005352

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide (CID 15990705) is N-[2-(4-chlorophenyl)ethyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide is Cc1ccc(-c2c(C(=O)NCCc3ccc(Cl)cc3)oc(=O)c3ccccc23)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The InChIKey is FCAMJXKPJMDSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO3/c1-16-6-10-18(11-7-16)22-20-4-2-3-5-21(20)25(29)30-23(22)24(28)27-15-14-17-8-12-19(26)13-9-17/h2-13H,14-15H2,1H3,(H,27,28).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide has a molecular weight of 417.89 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 15990705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).