benzyl 4-[[7-(4-methyl-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate

C40H30N2O5 — CID 59872768

IUPACbenzyl 4-[[7-(4-methyl-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate
SMILESCc1ccc(Oc2ccnc3c2ccc2c(Oc4ccc(C(=O)OCc5ccccc5)cc4)ccnc23)cc1OCc1ccccc1
InChIInChI=1S/C40H30N2O5/c1-27-12-15-32(24-37(27)44-25-28-8-4-2-5-9-28)47-36-21-23-42-39-34(36)19-18-33-35(20-22-41-38(33)39)46-31-16-13-30(14-17-31)40(43)45-26-29-10-6-3-7-11-29/h2-24H,25-26H2,1H3
InChIKeyDHVXRCMJZHVJNS-UHFFFAOYSA-N
MW618.69 g/mol
LogP9.61
Rot. Bonds10

About benzyl 4-[[7-(4-methyl-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate

benzyl 4-[[7-(4-methyl-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate (PubChem CID 59872768) has the molecular formula C40H30N2O5 and a molecular weight of 618.69 g/mol. Its IUPAC name is benzyl 4-[[7-(4-methyl-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate.

Molecular Properties

Compound Namebenzyl 4-[[7-(4-methyl-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate
PubChem CID59872768
Molecular FormulaC40H30N2O5
Molecular Weight618.69 g/mol
Exact Mass618.22
IUPAC Namebenzyl 4-[[7-(4-methyl-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate
SMILESCc1ccc(Oc2ccnc3c2ccc2c(Oc4ccc(C(=O)OCc5ccccc5)cc4)ccnc23)cc1OCc1ccccc1
InChIInChI=1S/C40H30N2O5/c1-27-12-15-32(24-37(27)44-25-28-8-4-2-5-9-28)47-36-21-23-42-39-34(36)19-18-33-35(20-22-41-38(33)39)46-31-16-13-30(14-17-31)40(43)45-26-29-10-6-3-7-11-29/h2-24H,25-26H2,1H3
InChIKeyDHVXRCMJZHVJNS-UHFFFAOYSA-N
XLogP9.61
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze benzyl 4-[[7-(4-methyl-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate with MolForge

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Related Compounds

1-(4-Methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one bromide
CID 21204392
(E)-1-(2,4-dimethoxyphenyl)-3-quinoxalin-6-ylprop-2-en-1-one
CID 57328007
1-(4-Methoxyphenyl)-2-pyridino[3,2-h]quinolinylpropan-1-one
CID 3629054
(5,7-Dimethoxyquinolin-4-yl) 4-methoxybenzoate
CID 45482513
4-O-(5,7-dimethoxyquinolin-4-yl) 1-O-methyl benzene-1,4-dicarboxylate
CID 45482568
7-Methoxy-3,4-dimethyl-6-[3-(4-quinolin-8-ylpiperazin-1-yl)propoxy]chromen-2-one
CID 10277071
[3-(2,2-Dimethylpropanoyloxy)-2-(1,10-phenanthrolin-2-yl)phenyl] 2,2-dimethylpropanoate
CID 10503994
2-[6-Hydroxy-3-oxo-4,5-bis-(quinolin-8-ylaminomethyl)-3h-xanthen-9-yl]benzoic acid
CID 58391945
2-[(4S)-7-[7-(trifluoromethyl)quinolin-4-yl]oxy-3,4-dihydro-2H-chromen-4-yl]acetic acid
CID 24986057
8-(2-Fluoro-3,5-dimethoxy-phenyl)quinoxaline-5-carboxylic acid ethyl ester
CID 66914794
8-(2,6-Difluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxylic acid ethyl ester
CID 86641145
2-[3,5-Di(dibenzofuran-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
CID 90049930

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[7-(4-methyl-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate?
The IUPAC name of benzyl 4-[[7-(4-methyl-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate (CID 59872768) is benzyl 4-[[7-(4-methyl-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate.
What is the SMILES notation for benzyl 4-[[7-(4-methyl-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate?
The canonical SMILES for benzyl 4-[[7-(4-methyl-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate is Cc1ccc(Oc2ccnc3c2ccc2c(Oc4ccc(C(=O)OCc5ccccc5)cc4)ccnc23)cc1OCc1ccccc1.
What is the InChIKey of benzyl 4-[[7-(4-methyl-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate?
The InChIKey is DHVXRCMJZHVJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N2O5/c1-27-12-15-32(24-37(27)44-25-28-8-4-2-5-9-28)47-36-21-23-42-39-34(36)19-18-33-35(20-22-41-38(33)39)46-31-16-13-30(14-17-31)40(43)45-26-29-10-6-3-7-11-29/h2-24H,25-26H2,1H3.
What are the key properties of benzyl 4-[[7-(4-methyl-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate?
benzyl 4-[[7-(4-methyl-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate has a molecular weight of 618.69 g/mol, XLogP of 9.61, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[7-(4-methyl-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate is sourced from PubChem (CID 59872768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).