N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carboxamide

C29H35NO4 — CID 21046931

IUPACN-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carboxamide
SMILESCc1c(C)c(C)c(Cc2ccc(C(=O)NC3COC(C)(C)OC3c3ccccc3)o2)c(C)c1C
InChIInChI=1S/C29H35NO4/c1-17-18(2)20(4)24(21(5)19(17)3)15-23-13-14-26(33-23)28(31)30-25-16-32-29(6,7)34-27(25)22-11-9-8-10-12-22/h8-14,25,27H,15-16H2,1-7H3,(H,30,31)
InChIKeyJZQXBWWROGCECD-UHFFFAOYSA-N
MW461.60 g/mol
LogP6.04
Rot. Bonds5

About N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carboxamide

N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carboxamide (PubChem CID 21046931) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carboxamide
PubChem CID21046931
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC NameN-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carboxamide
SMILESCc1c(C)c(C)c(Cc2ccc(C(=O)NC3COC(C)(C)OC3c3ccccc3)o2)c(C)c1C
InChIInChI=1S/C29H35NO4/c1-17-18(2)20(4)24(21(5)19(17)3)15-23-13-14-26(33-23)28(31)30-25-16-32-29(6,7)34-27(25)22-11-9-8-10-12-22/h8-14,25,27H,15-16H2,1-7H3,(H,30,31)
InChIKeyJZQXBWWROGCECD-UHFFFAOYSA-N
XLogP6.04
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carboxamide?
The IUPAC name of N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carboxamide (CID 21046931) is N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carboxamide?
The canonical SMILES for N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carboxamide is Cc1c(C)c(C)c(Cc2ccc(C(=O)NC3COC(C)(C)OC3c3ccccc3)o2)c(C)c1C.
What is the InChIKey of N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carboxamide?
The InChIKey is JZQXBWWROGCECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO4/c1-17-18(2)20(4)24(21(5)19(17)3)15-23-13-14-26(33-23)28(31)30-25-16-32-29(6,7)34-27(25)22-11-9-8-10-12-22/h8-14,25,27H,15-16H2,1-7H3,(H,30,31).
What are the key properties of N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carboxamide?
N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carboxamide has a molecular weight of 461.60 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carboxamide is sourced from PubChem (CID 21046931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).