methyl 2-[2-[(anthracen-9-ylamino)-diphenylphosphanylmethyl]phenoxy]acetate

C36H30NO3P — CID 102244168

IUPACmethyl 2-[2-[(anthracen-9-ylamino)-diphenylphosphanylmethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1C(Nc1c2ccccc2cc2ccccc12)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H30NO3P/c1-39-34(38)25-40-33-23-13-12-22-32(33)36(41(28-16-4-2-5-17-28)29-18-6-3-7-19-29)37-35-30-20-10-8-14-26(30)24-27-15-9-11-21-31(27)35/h2-24,36-37H,25H2,1H3
InChIKeyBBEOPWLGOHVUFA-UHFFFAOYSA-N
MW555.61 g/mol
LogP7.79
Rot. Bonds9

About methyl 2-[2-[(anthracen-9-ylamino)-diphenylphosphanylmethyl]phenoxy]acetate

methyl 2-[2-[(anthracen-9-ylamino)-diphenylphosphanylmethyl]phenoxy]acetate (PubChem CID 102244168) has the molecular formula C36H30NO3P and a molecular weight of 555.61 g/mol. Its IUPAC name is methyl 2-[2-[(anthracen-9-ylamino)-diphenylphosphanylmethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(anthracen-9-ylamino)-diphenylphosphanylmethyl]phenoxy]acetate
PubChem CID102244168
Molecular FormulaC36H30NO3P
Molecular Weight555.61 g/mol
Exact Mass555.20
IUPAC Namemethyl 2-[2-[(anthracen-9-ylamino)-diphenylphosphanylmethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1C(Nc1c2ccccc2cc2ccccc12)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H30NO3P/c1-39-34(38)25-40-33-23-13-12-22-32(33)36(41(28-16-4-2-5-17-28)29-18-6-3-7-19-29)37-35-30-20-10-8-14-26(30)24-27-15-9-11-21-31(27)35/h2-24,36-37H,25H2,1H3
InChIKeyBBEOPWLGOHVUFA-UHFFFAOYSA-N
XLogP7.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.61
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-[4-[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]naphthalen-1-yl]oxyacetate
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methyl 2-[6-chloro-2-[3-chloro-6-diphenylphosphanyl-2-(2-methoxy-2-oxoethoxy)phenyl]-3-diphenylphosphanylphenoxy]acetate
CID 11205004
CID 58544147
CID 58544147
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
methyl 2-(2-benzylphenoxy)acetate
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methyl 2-[2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenoxy]acetate
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CID 5151625

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(anthracen-9-ylamino)-diphenylphosphanylmethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-[(anthracen-9-ylamino)-diphenylphosphanylmethyl]phenoxy]acetate (CID 102244168) is methyl 2-[2-[(anthracen-9-ylamino)-diphenylphosphanylmethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[(anthracen-9-ylamino)-diphenylphosphanylmethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[(anthracen-9-ylamino)-diphenylphosphanylmethyl]phenoxy]acetate is COC(=O)COc1ccccc1C(Nc1c2ccccc2cc2ccccc12)P(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[2-[(anthracen-9-ylamino)-diphenylphosphanylmethyl]phenoxy]acetate?
The InChIKey is BBEOPWLGOHVUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30NO3P/c1-39-34(38)25-40-33-23-13-12-22-32(33)36(41(28-16-4-2-5-17-28)29-18-6-3-7-19-29)37-35-30-20-10-8-14-26(30)24-27-15-9-11-21-31(27)35/h2-24,36-37H,25H2,1H3.
What are the key properties of methyl 2-[2-[(anthracen-9-ylamino)-diphenylphosphanylmethyl]phenoxy]acetate?
methyl 2-[2-[(anthracen-9-ylamino)-diphenylphosphanylmethyl]phenoxy]acetate has a molecular weight of 555.61 g/mol, XLogP of 7.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(anthracen-9-ylamino)-diphenylphosphanylmethyl]phenoxy]acetate is sourced from PubChem (CID 102244168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).