N-[4-[2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]phenyl]-2-ethyl-6-methyl-N-phenylaniline

C34H38NO3P — CID 89327832

IUPACN-[4-[2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]phenyl]-2-ethyl-6-methyl-N-phenylaniline
SMILESCCOP(=O)(Cc1ccc(C=Cc2ccc(N(c3ccccc3)c3c(C)cccc3CC)cc2)cc1)OCC
InChIInChI=1S/C34H38NO3P/c1-5-31-13-11-12-27(4)34(31)35(32-14-9-8-10-15-32)33-24-22-29(23-25-33)17-16-28-18-20-30(21-19-28)26-39(36,37-6-2)38-7-3/h8-25H,5-7,26H2,1-4H3
InChIKeyFPRNXYVDPBZJCG-UHFFFAOYSA-N
MW539.66 g/mol
LogP9.96
Rot. Bonds12

About N-[4-[2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]phenyl]-2-ethyl-6-methyl-N-phenylaniline

N-[4-[2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]phenyl]-2-ethyl-6-methyl-N-phenylaniline (PubChem CID 89327832) has the molecular formula C34H38NO3P and a molecular weight of 539.66 g/mol. Its IUPAC name is N-[4-[2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]phenyl]-2-ethyl-6-methyl-N-phenylaniline.

Molecular Properties

Compound NameN-[4-[2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]phenyl]-2-ethyl-6-methyl-N-phenylaniline
PubChem CID89327832
Molecular FormulaC34H38NO3P
Molecular Weight539.66 g/mol
Exact Mass539.26
IUPAC NameN-[4-[2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]phenyl]-2-ethyl-6-methyl-N-phenylaniline
SMILESCCOP(=O)(Cc1ccc(C=Cc2ccc(N(c3ccccc3)c3c(C)cccc3CC)cc2)cc1)OCC
InChIInChI=1S/C34H38NO3P/c1-5-31-13-11-12-27(4)34(31)35(32-14-9-8-10-15-32)33-24-22-29(23-25-33)17-16-28-18-20-30(21-19-28)26-39(36,37-6-2)38-7-3/h8-25H,5-7,26H2,1-4H3
InChIKeyFPRNXYVDPBZJCG-UHFFFAOYSA-N
XLogP9.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]phenyl]-2-ethyl-6-methyl-N-phenylaniline?
The IUPAC name of N-[4-[2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]phenyl]-2-ethyl-6-methyl-N-phenylaniline (CID 89327832) is N-[4-[2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]phenyl]-2-ethyl-6-methyl-N-phenylaniline.
What is the SMILES notation for N-[4-[2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]phenyl]-2-ethyl-6-methyl-N-phenylaniline?
The canonical SMILES for N-[4-[2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]phenyl]-2-ethyl-6-methyl-N-phenylaniline is CCOP(=O)(Cc1ccc(C=Cc2ccc(N(c3ccccc3)c3c(C)cccc3CC)cc2)cc1)OCC.
What is the InChIKey of N-[4-[2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]phenyl]-2-ethyl-6-methyl-N-phenylaniline?
The InChIKey is FPRNXYVDPBZJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38NO3P/c1-5-31-13-11-12-27(4)34(31)35(32-14-9-8-10-15-32)33-24-22-29(23-25-33)17-16-28-18-20-30(21-19-28)26-39(36,37-6-2)38-7-3/h8-25H,5-7,26H2,1-4H3.
What are the key properties of N-[4-[2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]phenyl]-2-ethyl-6-methyl-N-phenylaniline?
N-[4-[2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]phenyl]-2-ethyl-6-methyl-N-phenylaniline has a molecular weight of 539.66 g/mol, XLogP of 9.96, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]phenyl]-2-ethyl-6-methyl-N-phenylaniline is sourced from PubChem (CID 89327832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).