[1-[2-(4-hydroxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate

C35H21NO5 — CID 118029965

IUPAC[1-[2-(4-hydroxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)Oc2ccc3ccccc3c2-c2c(OC(=O)c3ccc(O)cc3)ccc3ccccc23)cc1
InChIInChI=1S/C35H21NO5/c36-21-22-9-11-25(12-10-22)34(38)40-30-19-15-23-5-1-3-7-28(23)32(30)33-29-8-4-2-6-24(29)16-20-31(33)41-35(39)26-13-17-27(37)18-14-26/h1-20,37H
InChIKeyZDCAWDMTOGENJX-UHFFFAOYSA-N
MW535.56 g/mol
LogP7.68
Rot. Bonds5

About [1-[2-(4-hydroxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate

[1-[2-(4-hydroxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate (PubChem CID 118029965) has the molecular formula C35H21NO5 and a molecular weight of 535.56 g/mol. Its IUPAC name is [1-[2-(4-hydroxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate.

Molecular Properties

Compound Name[1-[2-(4-hydroxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate
PubChem CID118029965
Molecular FormulaC35H21NO5
Molecular Weight535.56 g/mol
Exact Mass535.14
IUPAC Name[1-[2-(4-hydroxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)Oc2ccc3ccccc3c2-c2c(OC(=O)c3ccc(O)cc3)ccc3ccccc23)cc1
InChIInChI=1S/C35H21NO5/c36-21-22-9-11-25(12-10-22)34(38)40-30-19-15-23-5-1-3-7-28(23)32(30)33-29-8-4-2-6-24(29)16-20-31(33)41-35(39)26-13-17-27(37)18-14-26/h1-20,37H
InChIKeyZDCAWDMTOGENJX-UHFFFAOYSA-N
XLogP7.68
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.56
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-[2-[4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl] 6-hydroxynaphthalene-2-carboxylate
CID 118029962
[1-[2-(4-propoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-propoxybenzoate
CID 158022369
[1-[2-[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carboxylate;[1-[2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate;[4-[1-[2-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carbonyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl] 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate;[1-[2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate;[1-[2-[6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalene-2-carboxylate;[1-[2-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate
CID 158211855
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
[4-[4-[1-[2-[4-[4-(4-ethylbenzoyl)oxybenzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-ethylbenzoate;[1-[2-[6-(4-ethylbenzoyl)oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-(4-ethylbenzoyl)oxynaphthalene-2-carboxylate
CID 157381645
anthracen-1-yl 4-hydroxybenzoate
CID 159973907
[8-(4-cyanobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-cyanobenzoate
CID 3949028
[4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate
CID 3930528
phenylsulfanylmethyl 4-cyanobenzoate
CID 102471740
CID 58090275
CID 58090275
2-naphthalen-1-ylethyl 4-cyanobenzoate
CID 10518392
[2-(4-cyanophenyl)-4-methoxy-1,3-benzothiazol-7-yl] 4-hydroxybenzoate
CID 145123381

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-hydroxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate?
The IUPAC name of [1-[2-(4-hydroxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate (CID 118029965) is [1-[2-(4-hydroxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate.
What is the SMILES notation for [1-[2-(4-hydroxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate?
The canonical SMILES for [1-[2-(4-hydroxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate is N#Cc1ccc(C(=O)Oc2ccc3ccccc3c2-c2c(OC(=O)c3ccc(O)cc3)ccc3ccccc23)cc1.
What is the InChIKey of [1-[2-(4-hydroxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate?
The InChIKey is ZDCAWDMTOGENJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21NO5/c36-21-22-9-11-25(12-10-22)34(38)40-30-19-15-23-5-1-3-7-28(23)32(30)33-29-8-4-2-6-24(29)16-20-31(33)41-35(39)26-13-17-27(37)18-14-26/h1-20,37H.
What are the key properties of [1-[2-(4-hydroxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate?
[1-[2-(4-hydroxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate has a molecular weight of 535.56 g/mol, XLogP of 7.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-hydroxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate is sourced from PubChem (CID 118029965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).