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

C28H31ClNO7P — CID 156756315

IUPAC3-chloro-N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline
SMILESCCOP(=O)(OCC)C(Nc1cccc(Cl)c1)c1oc2cc(OC)c(OC)cc2c1-c1ccc(OC)cc1
InChIInChI=1S/C28H31ClNO7P/c1-6-35-38(31,36-7-2)28(30-20-10-8-9-19(29)15-20)27-26(18-11-13-21(32-3)14-12-18)22-16-24(33-4)25(34-5)17-23(22)37-27/h8-17,28,30H,6-7H2,1-5H3
InChIKeyFHONAGGSTTVSMH-UHFFFAOYSA-N
MW559.98 g/mol
LogP8.16
Rot. Bonds12

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

3-chloro-N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline (PubChem CID 156756315) has the molecular formula C28H31ClNO7P and a molecular weight of 559.98 g/mol. Its IUPAC name is 3-chloro-N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline
PubChem CID156756315
Molecular FormulaC28H31ClNO7P
Molecular Weight559.98 g/mol
Exact Mass559.15
IUPAC Name3-chloro-N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline
SMILESCCOP(=O)(OCC)C(Nc1cccc(Cl)c1)c1oc2cc(OC)c(OC)cc2c1-c1ccc(OC)cc1
InChIInChI=1S/C28H31ClNO7P/c1-6-35-38(31,36-7-2)28(30-20-10-8-9-19(29)15-20)27-26(18-11-13-21(32-3)14-12-18)22-16-24(33-4)25(34-5)17-23(22)37-27/h8-17,28,30H,6-7H2,1-5H3
InChIKeyFHONAGGSTTVSMH-UHFFFAOYSA-N
XLogP8.16
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.98
LogP ≤ 58.16
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

N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline
CID 156756289
3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline
CID 21210989
3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline
CID 21210791
N-[(2-chloro-7-methoxyquinolin-3-yl)-diethoxyphosphorylmethyl]-3-fluoroaniline
CID 24939117
sodium ethoxy-[(4-methoxyanilino)-(3,4,5-trimethoxyphenyl)methyl]phosphinate
CID 146077788
3-[(3-chlorophenyl)methoxy]-2-(4-methoxyphenyl)-6,7-dimethylchromen-4-one
CID 20999766
1-(3-chlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea
CID 4037249
5-chloro-3-(4-methoxyphenyl)-2-methyl-1-benzofuran
CID 788114
N-(3-chlorophenyl)-N'-(2,5-dimethoxyphenyl)ethane-1,2-diamine
CID 54806452
N-[(R)-diethoxyphosphoryl(1H-indol-3-yl)methyl]-4-methoxyaniline
CID 7034048
2-(3-chloroanilino)-2-(4-methoxyphenyl)acetic acid
CID 60990738
N-[1-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-ynyl]-4-methoxyaniline
CID 102153558

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline?
The IUPAC name of 3-chloro-N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline (CID 156756315) is 3-chloro-N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline.
What is the SMILES notation for 3-chloro-N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline?
The canonical SMILES for 3-chloro-N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline is CCOP(=O)(OCC)C(Nc1cccc(Cl)c1)c1oc2cc(OC)c(OC)cc2c1-c1ccc(OC)cc1.
What is the InChIKey of 3-chloro-N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline?
The InChIKey is FHONAGGSTTVSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClNO7P/c1-6-35-38(31,36-7-2)28(30-20-10-8-9-19(29)15-20)27-26(18-11-13-21(32-3)14-12-18)22-16-24(33-4)25(34-5)17-23(22)37-27/h8-17,28,30H,6-7H2,1-5H3.
What are the key properties of 3-chloro-N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline?
3-chloro-N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline has a molecular weight of 559.98 g/mol, XLogP of 8.16, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline is sourced from PubChem (CID 156756315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).