N-[[2-(4-chlorophenoxy)phenyl]methyl]-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide

C44H51ClN2O5 — CID 140635639

IUPACN-[[2-(4-chlorophenoxy)phenyl]methyl]-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
SMILESCC1(C(=O)NCc2ccccc2Oc2ccc(Cl)cc2)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(=O)C(C#N)=CC5(C)C4=CC(=O)C3(O)C2C1
InChIInChI=1S/C44H51ClN2O5/c1-38(2)32-16-17-42(6)33(41(32,5)23-28(25-46)36(38)49)22-35(48)44(51)34-24-40(4,19-18-39(34,3)20-21-43(42,44)7)37(50)47-26-27-10-8-9-11-31(27)52-30-14-12-29(45)13-15-30/h8-15,22-23,32,34,51H,16-21,24,26H2,1-7H3,(H,47,50)
InChIKeyQDYSQSNJMGBXQX-UHFFFAOYSA-N
MW723.35 g/mol
LogP9.08
Rot. Bonds5

About N-[[2-(4-chlorophenoxy)phenyl]methyl]-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide

N-[[2-(4-chlorophenoxy)phenyl]methyl]-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide (PubChem CID 140635639) has the molecular formula C44H51ClN2O5 and a molecular weight of 723.35 g/mol. Its IUPAC name is N-[[2-(4-chlorophenoxy)phenyl]methyl]-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-chlorophenoxy)phenyl]methyl]-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
PubChem CID140635639
Molecular FormulaC44H51ClN2O5
Molecular Weight723.35 g/mol
Exact Mass722.35
IUPAC NameN-[[2-(4-chlorophenoxy)phenyl]methyl]-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
SMILESCC1(C(=O)NCc2ccccc2Oc2ccc(Cl)cc2)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(=O)C(C#N)=CC5(C)C4=CC(=O)C3(O)C2C1
InChIInChI=1S/C44H51ClN2O5/c1-38(2)32-16-17-42(6)33(41(32,5)23-28(25-46)36(38)49)22-35(48)44(51)34-24-40(4,19-18-39(34,3)20-21-43(42,44)7)37(50)47-26-27-10-8-9-11-31(27)52-30-14-12-29(45)13-15-30/h8-15,22-23,32,34,51H,16-21,24,26H2,1-7H3,(H,47,50)
InChIKeyQDYSQSNJMGBXQX-UHFFFAOYSA-N
XLogP9.08
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.35
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[2-(4-chlorophenoxy)phenyl]methyl]-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chlorophenoxy)phenyl]methyl]-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The IUPAC name of N-[[2-(4-chlorophenoxy)phenyl]methyl]-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide (CID 140635639) is N-[[2-(4-chlorophenoxy)phenyl]methyl]-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide.
What is the SMILES notation for N-[[2-(4-chlorophenoxy)phenyl]methyl]-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The canonical SMILES for N-[[2-(4-chlorophenoxy)phenyl]methyl]-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide is CC1(C(=O)NCc2ccccc2Oc2ccc(Cl)cc2)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(=O)C(C#N)=CC5(C)C4=CC(=O)C3(O)C2C1.
What is the InChIKey of N-[[2-(4-chlorophenoxy)phenyl]methyl]-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The InChIKey is QDYSQSNJMGBXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51ClN2O5/c1-38(2)32-16-17-42(6)33(41(32,5)23-28(25-46)36(38)49)22-35(48)44(51)34-24-40(4,19-18-39(34,3)20-21-43(42,44)7)37(50)47-26-27-10-8-9-11-31(27)52-30-14-12-29(45)13-15-30/h8-15,22-23,32,34,51H,16-21,24,26H2,1-7H3,(H,47,50).
What are the key properties of N-[[2-(4-chlorophenoxy)phenyl]methyl]-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
N-[[2-(4-chlorophenoxy)phenyl]methyl]-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide has a molecular weight of 723.35 g/mol, XLogP of 9.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chlorophenoxy)phenyl]methyl]-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 140635639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).