[2-[[1-(4-chlorobenzoyl)oxynaphthalen-2-yl]methyl]naphthalen-1-yl] 4-chlorobenzoate

C35H22Cl2O4 — CID 138111308

IUPAC[2-[[1-(4-chlorobenzoyl)oxynaphthalen-2-yl]methyl]naphthalen-1-yl] 4-chlorobenzoate
SMILESO=C(Oc1c(Cc2ccc3ccccc3c2OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C35H22Cl2O4/c36-28-17-13-24(14-18-28)34(38)40-32-26(11-9-22-5-1-3-7-30(22)32)21-27-12-10-23-6-2-4-8-31(23)33(27)41-35(39)25-15-19-29(37)20-16-25/h1-20H,21H2
InChIKeyKYGWKUUMPSDTKA-UHFFFAOYSA-N
MW577.46 g/mol
LogP9.33
Rot. Bonds6

About [2-[[1-(4-chlorobenzoyl)oxynaphthalen-2-yl]methyl]naphthalen-1-yl] 4-chlorobenzoate

[2-[[1-(4-chlorobenzoyl)oxynaphthalen-2-yl]methyl]naphthalen-1-yl] 4-chlorobenzoate (PubChem CID 138111308) has the molecular formula C35H22Cl2O4 and a molecular weight of 577.46 g/mol. Its IUPAC name is [2-[[1-(4-chlorobenzoyl)oxynaphthalen-2-yl]methyl]naphthalen-1-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[[1-(4-chlorobenzoyl)oxynaphthalen-2-yl]methyl]naphthalen-1-yl] 4-chlorobenzoate
PubChem CID138111308
Molecular FormulaC35H22Cl2O4
Molecular Weight577.46 g/mol
Exact Mass576.09
IUPAC Name[2-[[1-(4-chlorobenzoyl)oxynaphthalen-2-yl]methyl]naphthalen-1-yl] 4-chlorobenzoate
SMILESO=C(Oc1c(Cc2ccc3ccccc3c2OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C35H22Cl2O4/c36-28-17-13-24(14-18-28)34(38)40-32-26(11-9-22-5-1-3-7-30(22)32)21-27-12-10-23-6-2-4-8-31(23)33(27)41-35(39)25-15-19-29(37)20-16-25/h1-20H,21H2
InChIKeyKYGWKUUMPSDTKA-UHFFFAOYSA-N
XLogP9.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.46
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl 4-(4-chlorobenzoyl)oxybenzoate
CID 58741740
[1-[(Z)-(phenylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 6031687
chloro 4-chlorobenzoate
CID 67325757
(5-hydroxynaphthalen-1-yl) 4-chlorobenzoate
CID 7313966
(4-chlorophenyl)-(2-methylnaphthalen-1-yl)methanone
CID 71481457
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-chlorobenzoate
CID 2629383
4-(2-benzylnaphthalen-1-yl)oxy-4-oxobutanoic acid
CID 15143606
[2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 91716480
[4-benzoyloxy-2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)phenyl] 4-chlorobenzoate
CID 59449358
[1-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 45054760
(2,3,4,5,6-pentachlorophenyl) benzoate
CID 5088256
(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate
CID 7179

Frequently Asked Questions

What is the IUPAC name of [2-[[1-(4-chlorobenzoyl)oxynaphthalen-2-yl]methyl]naphthalen-1-yl] 4-chlorobenzoate?
The IUPAC name of [2-[[1-(4-chlorobenzoyl)oxynaphthalen-2-yl]methyl]naphthalen-1-yl] 4-chlorobenzoate (CID 138111308) is [2-[[1-(4-chlorobenzoyl)oxynaphthalen-2-yl]methyl]naphthalen-1-yl] 4-chlorobenzoate.
What is the SMILES notation for [2-[[1-(4-chlorobenzoyl)oxynaphthalen-2-yl]methyl]naphthalen-1-yl] 4-chlorobenzoate?
The canonical SMILES for [2-[[1-(4-chlorobenzoyl)oxynaphthalen-2-yl]methyl]naphthalen-1-yl] 4-chlorobenzoate is O=C(Oc1c(Cc2ccc3ccccc3c2OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)c1ccc(Cl)cc1.
What is the InChIKey of [2-[[1-(4-chlorobenzoyl)oxynaphthalen-2-yl]methyl]naphthalen-1-yl] 4-chlorobenzoate?
The InChIKey is KYGWKUUMPSDTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22Cl2O4/c36-28-17-13-24(14-18-28)34(38)40-32-26(11-9-22-5-1-3-7-30(22)32)21-27-12-10-23-6-2-4-8-31(23)33(27)41-35(39)25-15-19-29(37)20-16-25/h1-20H,21H2.
What are the key properties of [2-[[1-(4-chlorobenzoyl)oxynaphthalen-2-yl]methyl]naphthalen-1-yl] 4-chlorobenzoate?
[2-[[1-(4-chlorobenzoyl)oxynaphthalen-2-yl]methyl]naphthalen-1-yl] 4-chlorobenzoate has a molecular weight of 577.46 g/mol, XLogP of 9.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(4-chlorobenzoyl)oxynaphthalen-2-yl]methyl]naphthalen-1-yl] 4-chlorobenzoate is sourced from PubChem (CID 138111308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).