(6-bromonaphthalen-2-yl) 4-ethylbenzoate

C19H15BrO2 — CID 4038314

IUPAC(6-bromonaphthalen-2-yl) 4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2ccc3cc(Br)ccc3c2)cc1
InChIInChI=1S/C19H15BrO2/c1-2-13-3-5-14(6-4-13)19(21)22-18-10-8-15-11-17(20)9-7-16(15)12-18/h3-12H,2H2,1H3
InChIKeySMHNNTBPYRRTJE-UHFFFAOYSA-N
MW355.23 g/mol
LogP5.38
Rot. Bonds3

About (6-bromonaphthalen-2-yl) 4-ethylbenzoate

(6-bromonaphthalen-2-yl) 4-ethylbenzoate (PubChem CID 4038314) has the molecular formula C19H15BrO2 and a molecular weight of 355.23 g/mol. Its IUPAC name is (6-bromonaphthalen-2-yl) 4-ethylbenzoate.

Molecular Properties

Compound Name(6-bromonaphthalen-2-yl) 4-ethylbenzoate
PubChem CID4038314
Molecular FormulaC19H15BrO2
Molecular Weight355.23 g/mol
Exact Mass354.03
IUPAC Name(6-bromonaphthalen-2-yl) 4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2ccc3cc(Br)ccc3c2)cc1
InChIInChI=1S/C19H15BrO2/c1-2-13-3-5-14(6-4-13)19(21)22-18-10-8-15-11-17(20)9-7-16(15)12-18/h3-12H,2H2,1H3
InChIKeySMHNNTBPYRRTJE-UHFFFAOYSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.23
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
(6-bromonaphthalen-2-yl) 4-(trifluoromethoxy)benzoate
CID 3327214
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
(4-propylphenyl) 4-bromobenzoate
CID 19184745
[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
(4-ethyl-3-fluorophenyl) 4-ethylbenzoate
CID 22089451
naphthalen-2-yl 4-butylbenzoate
CID 532284
(4-ethylphenyl) 4-chlorobenzoate
CID 695931
(6-bromonaphthalen-2-yl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 4003314
(4-methoxy-3-methylphenyl) 4-ethylbenzoate
CID 145123252
(3-chloro-4-sulfanylphenyl) 4-ethylbenzoate
CID 173376426
[3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane
CID 91445499

Frequently Asked Questions

What is the IUPAC name of (6-bromonaphthalen-2-yl) 4-ethylbenzoate?
The IUPAC name of (6-bromonaphthalen-2-yl) 4-ethylbenzoate (CID 4038314) is (6-bromonaphthalen-2-yl) 4-ethylbenzoate.
What is the SMILES notation for (6-bromonaphthalen-2-yl) 4-ethylbenzoate?
The canonical SMILES for (6-bromonaphthalen-2-yl) 4-ethylbenzoate is CCc1ccc(C(=O)Oc2ccc3cc(Br)ccc3c2)cc1.
What is the InChIKey of (6-bromonaphthalen-2-yl) 4-ethylbenzoate?
The InChIKey is SMHNNTBPYRRTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrO2/c1-2-13-3-5-14(6-4-13)19(21)22-18-10-8-15-11-17(20)9-7-16(15)12-18/h3-12H,2H2,1H3.
What are the key properties of (6-bromonaphthalen-2-yl) 4-ethylbenzoate?
(6-bromonaphthalen-2-yl) 4-ethylbenzoate has a molecular weight of 355.23 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromonaphthalen-2-yl) 4-ethylbenzoate is sourced from PubChem (CID 4038314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).