methyl 3-[5-(2-diphenylphosphanylnaphthalen-1-yl)-6-methoxynaphthalen-2-yl]propanoate

C37H31O3P — CID 101349305

IUPACmethyl 3-[5-(2-diphenylphosphanylnaphthalen-1-yl)-6-methoxynaphthalen-2-yl]propanoate
SMILESCOC(=O)CCc1ccc2c(-c3c(P(c4ccccc4)c4ccccc4)ccc4ccccc34)c(OC)ccc2c1
InChIInChI=1S/C37H31O3P/c1-39-33-22-19-28-25-26(18-24-35(38)40-2)17-21-32(28)36(33)37-31-16-10-9-11-27(31)20-23-34(37)41(29-12-5-3-6-13-29)30-14-7-4-8-15-30/h3-17,19-23,25H,18,24H2,1-2H3
InChIKeyAENNELJRLWPNQJ-UHFFFAOYSA-N
MW554.63 g/mol
LogP7.53
Rot. Bonds8

About methyl 3-[5-(2-diphenylphosphanylnaphthalen-1-yl)-6-methoxynaphthalen-2-yl]propanoate

methyl 3-[5-(2-diphenylphosphanylnaphthalen-1-yl)-6-methoxynaphthalen-2-yl]propanoate (PubChem CID 101349305) has the molecular formula C37H31O3P and a molecular weight of 554.63 g/mol. Its IUPAC name is methyl 3-[5-(2-diphenylphosphanylnaphthalen-1-yl)-6-methoxynaphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-(2-diphenylphosphanylnaphthalen-1-yl)-6-methoxynaphthalen-2-yl]propanoate
PubChem CID101349305
Molecular FormulaC37H31O3P
Molecular Weight554.63 g/mol
Exact Mass554.20
IUPAC Namemethyl 3-[5-(2-diphenylphosphanylnaphthalen-1-yl)-6-methoxynaphthalen-2-yl]propanoate
SMILESCOC(=O)CCc1ccc2c(-c3c(P(c4ccccc4)c4ccccc4)ccc4ccccc34)c(OC)ccc2c1
InChIInChI=1S/C37H31O3P/c1-39-33-22-19-28-25-26(18-24-35(38)40-2)17-21-32(28)36(33)37-31-16-10-9-11-27(31)20-23-34(37)41(29-12-5-3-6-13-29)30-14-7-4-8-15-30/h3-17,19-23,25H,18,24H2,1-2H3
InChIKeyAENNELJRLWPNQJ-UHFFFAOYSA-N
XLogP7.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]-(4-methoxyphenyl)-phenylphosphane
CID 177405371
[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(1+);acetate
CID 21202945
[4-(3-methoxyphenanthren-4-yl)phenanthren-3-yl]-diphenylphosphane
CID 11006296
methyl N-[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]carbamate
CID 12010727
[1-[2-bis(4-methoxyphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methoxyphenyl)phosphane
CID 10462740
3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid
CID 154454380
acetic acid;[1-[2-bis(3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane;ruthenium
CID 121233606
[5-[7-(aminomethyl)-2-diphenylphosphanylnaphthalen-1-yl]-6-diphenylphosphanylnaphthalen-2-yl]methanamine
CID 11412181
[1-[2-diphenylphosphanyl-6-(methylperoxymethyl)naphthalen-1-yl]-6-(methylperoxymethyl)naphthalen-2-yl]-diphenylphosphane;2-methyl-1-[2-methyl-6-(methylperoxymethyl)naphthalen-1-yl]-6-(methylperoxymethyl)naphthalene
CID 91222494
bis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);bis(rhodium);dihydrate
CID 73162021
[6-diphenylphosphanyl-5-[2-diphenylphosphanyl-6-[hydroxy(methoxy)phosphoryl]naphthalen-1-yl]naphthalen-2-yl]-methoxyphosphinic acid
CID 20775207
naphthalen-2-yl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 2677389

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(2-diphenylphosphanylnaphthalen-1-yl)-6-methoxynaphthalen-2-yl]propanoate?
The IUPAC name of methyl 3-[5-(2-diphenylphosphanylnaphthalen-1-yl)-6-methoxynaphthalen-2-yl]propanoate (CID 101349305) is methyl 3-[5-(2-diphenylphosphanylnaphthalen-1-yl)-6-methoxynaphthalen-2-yl]propanoate.
What is the SMILES notation for methyl 3-[5-(2-diphenylphosphanylnaphthalen-1-yl)-6-methoxynaphthalen-2-yl]propanoate?
The canonical SMILES for methyl 3-[5-(2-diphenylphosphanylnaphthalen-1-yl)-6-methoxynaphthalen-2-yl]propanoate is COC(=O)CCc1ccc2c(-c3c(P(c4ccccc4)c4ccccc4)ccc4ccccc34)c(OC)ccc2c1.
What is the InChIKey of methyl 3-[5-(2-diphenylphosphanylnaphthalen-1-yl)-6-methoxynaphthalen-2-yl]propanoate?
The InChIKey is AENNELJRLWPNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31O3P/c1-39-33-22-19-28-25-26(18-24-35(38)40-2)17-21-32(28)36(33)37-31-16-10-9-11-27(31)20-23-34(37)41(29-12-5-3-6-13-29)30-14-7-4-8-15-30/h3-17,19-23,25H,18,24H2,1-2H3.
What are the key properties of methyl 3-[5-(2-diphenylphosphanylnaphthalen-1-yl)-6-methoxynaphthalen-2-yl]propanoate?
methyl 3-[5-(2-diphenylphosphanylnaphthalen-1-yl)-6-methoxynaphthalen-2-yl]propanoate has a molecular weight of 554.63 g/mol, XLogP of 7.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(2-diphenylphosphanylnaphthalen-1-yl)-6-methoxynaphthalen-2-yl]propanoate is sourced from PubChem (CID 101349305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).