naphthalen-1-yl 4-[(Z)-2-bromoethenyl]benzoate

C19H13BrO2 — CID 44606290

IUPACnaphthalen-1-yl 4-[(Z)-2-bromoethenyl]benzoate
SMILESO=C(Oc1cccc2ccccc12)c1ccc(/C=C\Br)cc1
InChIInChI=1S/C19H13BrO2/c20-13-12-14-8-10-16(11-9-14)19(21)22-18-7-3-5-15-4-1-2-6-17(15)18/h1-13H/b13-12-
InChIKeyALVGOSNAYASCGT-SEYXRHQNSA-N
MW353.22 g/mol
LogP5.42
Rot. Bonds3

About naphthalen-1-yl 4-[(Z)-2-bromoethenyl]benzoate

naphthalen-1-yl 4-[(Z)-2-bromoethenyl]benzoate (PubChem CID 44606290) has the molecular formula C19H13BrO2 and a molecular weight of 353.22 g/mol. Its IUPAC name is naphthalen-1-yl 4-[(Z)-2-bromoethenyl]benzoate.

Molecular Properties

Compound Namenaphthalen-1-yl 4-[(Z)-2-bromoethenyl]benzoate
PubChem CID44606290
Molecular FormulaC19H13BrO2
Molecular Weight353.22 g/mol
Exact Mass352.01
IUPAC Namenaphthalen-1-yl 4-[(Z)-2-bromoethenyl]benzoate
SMILESO=C(Oc1cccc2ccccc12)c1ccc(/C=C\Br)cc1
InChIInChI=1S/C19H13BrO2/c20-13-12-14-8-10-16(11-9-14)19(21)22-18-7-3-5-15-4-1-2-6-17(15)18/h1-13H/b13-12-
InChIKeyALVGOSNAYASCGT-SEYXRHQNSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.22
LogP ≤ 55.42
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

phenyl 4-[(E)-2-bromoethenyl]benzoate
CID 102410543
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
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CID 788595
dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate
CID 139985706
naphthalen-1-yl 4-(2-methylpropoxy)benzoate
CID 23011607
naphthalen-1-yl 2-hydroxybenzoate
CID 504536
benzyl 4-[(E)-2-bromoethenyl]benzoate
CID 102410542
anthracen-1-yl 4-hydroxybenzoate
CID 159973907
3-O-naphthalen-1-yl 1-O-[7-[7-(3-naphthalen-1-yloxycarbonylbenzoyl)oxynaphthalen-2-yl]oxynaphthalen-2-yl] benzene-1,3-dicarboxylate
CID 176610546
naphthalen-1-yl 3-(trifluoromethyl)benzoate
CID 7913780
(5-hydroxynaphthalen-1-yl) benzoate
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CID 10192638

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 4-[(Z)-2-bromoethenyl]benzoate?
The IUPAC name of naphthalen-1-yl 4-[(Z)-2-bromoethenyl]benzoate (CID 44606290) is naphthalen-1-yl 4-[(Z)-2-bromoethenyl]benzoate.
What is the SMILES notation for naphthalen-1-yl 4-[(Z)-2-bromoethenyl]benzoate?
The canonical SMILES for naphthalen-1-yl 4-[(Z)-2-bromoethenyl]benzoate is O=C(Oc1cccc2ccccc12)c1ccc(/C=C\Br)cc1.
What is the InChIKey of naphthalen-1-yl 4-[(Z)-2-bromoethenyl]benzoate?
The InChIKey is ALVGOSNAYASCGT-SEYXRHQNSA-N. The full InChI is InChI=1S/C19H13BrO2/c20-13-12-14-8-10-16(11-9-14)19(21)22-18-7-3-5-15-4-1-2-6-17(15)18/h1-13H/b13-12-.
What are the key properties of naphthalen-1-yl 4-[(Z)-2-bromoethenyl]benzoate?
naphthalen-1-yl 4-[(Z)-2-bromoethenyl]benzoate has a molecular weight of 353.22 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 4-[(Z)-2-bromoethenyl]benzoate is sourced from PubChem (CID 44606290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).