(5-hydroxynaphthalen-1-yl) 4-chlorobenzoate

C17H11ClO3 — CID 7313966

IUPAC(5-hydroxynaphthalen-1-yl) 4-chlorobenzoate
SMILESO=C(Oc1cccc2c(O)cccc12)c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClO3/c18-12-9-7-11(8-10-12)17(20)21-16-6-2-3-13-14(16)4-1-5-15(13)19/h1-10,19H
InChIKeyHPOVPXDUCWMNMR-UHFFFAOYSA-N
MW298.73 g/mol
LogP4.42
Rot. Bonds2

About (5-hydroxynaphthalen-1-yl) 4-chlorobenzoate

(5-hydroxynaphthalen-1-yl) 4-chlorobenzoate (PubChem CID 7313966) has the molecular formula C17H11ClO3 and a molecular weight of 298.73 g/mol. Its IUPAC name is (5-hydroxynaphthalen-1-yl) 4-chlorobenzoate.

Molecular Properties

Compound Name(5-hydroxynaphthalen-1-yl) 4-chlorobenzoate
PubChem CID7313966
Molecular FormulaC17H11ClO3
Molecular Weight298.73 g/mol
Exact Mass298.04
IUPAC Name(5-hydroxynaphthalen-1-yl) 4-chlorobenzoate
SMILESO=C(Oc1cccc2c(O)cccc12)c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClO3/c18-12-9-7-11(8-10-12)17(20)21-16-6-2-3-13-14(16)4-1-5-15(13)19/h1-10,19H
InChIKeyHPOVPXDUCWMNMR-UHFFFAOYSA-N
XLogP4.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-hydroxynaphthalen-1-yl) benzoate
CID 646429
[2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 91716480
(5-hydroxynaphthalen-1-yl) furan-2-carboxylate
CID 7314053
(2-hydroxyphenyl) 3-chlorobenzoate
CID 4525221
chloro 4-chlorobenzoate
CID 67325757
(4-chloro-2-formylphenyl) 4-chlorobenzoate
CID 806646
(2-hydroxyphenyl) 4-fluorobenzoate
CID 91711747
(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate
CID 7179
anthracen-1-yl 4-hydroxybenzoate
CID 159973907
(2,3-dimethoxyphenyl) 3,4,5-trihydroxybenzoate
CID 175496611
[2,5-ditert-butyl-4-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 2800246
(4-chloronaphthalen-1-yl) 4-methylsulfonylbenzoate
CID 18081225

Frequently Asked Questions

What is the IUPAC name of (5-hydroxynaphthalen-1-yl) 4-chlorobenzoate?
The IUPAC name of (5-hydroxynaphthalen-1-yl) 4-chlorobenzoate (CID 7313966) is (5-hydroxynaphthalen-1-yl) 4-chlorobenzoate.
What is the SMILES notation for (5-hydroxynaphthalen-1-yl) 4-chlorobenzoate?
The canonical SMILES for (5-hydroxynaphthalen-1-yl) 4-chlorobenzoate is O=C(Oc1cccc2c(O)cccc12)c1ccc(Cl)cc1.
What is the InChIKey of (5-hydroxynaphthalen-1-yl) 4-chlorobenzoate?
The InChIKey is HPOVPXDUCWMNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClO3/c18-12-9-7-11(8-10-12)17(20)21-16-6-2-3-13-14(16)4-1-5-15(13)19/h1-10,19H.
What are the key properties of (5-hydroxynaphthalen-1-yl) 4-chlorobenzoate?
(5-hydroxynaphthalen-1-yl) 4-chlorobenzoate has a molecular weight of 298.73 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxynaphthalen-1-yl) 4-chlorobenzoate is sourced from PubChem (CID 7313966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).