N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline

C28H32NO7P — CID 156756289

IUPACN-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline
SMILESCCOP(=O)(OCC)C(Nc1ccccc1)c1oc2cc(OC)c(OC)cc2c1-c1ccc(OC)cc1
InChIInChI=1S/C28H32NO7P/c1-6-34-37(30,35-7-2)28(29-20-11-9-8-10-12-20)27-26(19-13-15-21(31-3)16-14-19)22-17-24(32-4)25(33-5)18-23(22)36-27/h8-18,28-29H,6-7H2,1-5H3
InChIKeyGOQRGJGEBVXRMX-UHFFFAOYSA-N
MW525.54 g/mol
LogP7.50
Rot. Bonds12

About N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline

N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline (PubChem CID 156756289) has the molecular formula C28H32NO7P and a molecular weight of 525.54 g/mol. Its IUPAC name is N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline.

Molecular Properties

Compound NameN-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline
PubChem CID156756289
Molecular FormulaC28H32NO7P
Molecular Weight525.54 g/mol
Exact Mass525.19
IUPAC NameN-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline
SMILESCCOP(=O)(OCC)C(Nc1ccccc1)c1oc2cc(OC)c(OC)cc2c1-c1ccc(OC)cc1
InChIInChI=1S/C28H32NO7P/c1-6-34-37(30,35-7-2)28(29-20-11-9-8-10-12-20)27-26(19-13-15-21(31-3)16-14-19)22-17-24(32-4)25(33-5)18-23(22)36-27/h8-18,28-29H,6-7H2,1-5H3
InChIKeyGOQRGJGEBVXRMX-UHFFFAOYSA-N
XLogP7.50
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.54
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline
CID 156756315
N-[dibutoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline
CID 4672682
sodium ethoxy-[(4-methoxyanilino)-(3,4,5-trimethoxyphenyl)methyl]phosphinate
CID 146077788
N-[(R)-diethoxyphosphoryl(1H-indol-3-yl)methyl]-4-methoxyaniline
CID 7034048
N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline
CID 101468043
3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline
CID 21210989
N-[anthracen-9-yl(diethoxyphosphoryl)methyl]-4-methylaniline
CID 57397637
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738
N-[dipropoxyphosphoryl(phenyl)methyl]aniline
CID 23413513
N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline
CID 7370793
N-[1-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-ynyl]-4-methoxyaniline
CID 102153558
N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline
CID 10250571

Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline?
The IUPAC name of N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline (CID 156756289) is N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline.
What is the SMILES notation for N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline?
The canonical SMILES for N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline is CCOP(=O)(OCC)C(Nc1ccccc1)c1oc2cc(OC)c(OC)cc2c1-c1ccc(OC)cc1.
What is the InChIKey of N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline?
The InChIKey is GOQRGJGEBVXRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32NO7P/c1-6-34-37(30,35-7-2)28(29-20-11-9-8-10-12-20)27-26(19-13-15-21(31-3)16-14-19)22-17-24(32-4)25(33-5)18-23(22)36-27/h8-18,28-29H,6-7H2,1-5H3.
What are the key properties of N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline?
N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline has a molecular weight of 525.54 g/mol, XLogP of 7.50, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline is sourced from PubChem (CID 156756289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).