(2,4,6-tribromophenyl) naphthalene-1-carboxylate

C17H9Br3O2 — CID 4586991

IUPAC(2,4,6-tribromophenyl) naphthalene-1-carboxylate
SMILESO=C(Oc1c(Br)cc(Br)cc1Br)c1cccc2ccccc12
InChIInChI=1S/C17H9Br3O2/c18-11-8-14(19)16(15(20)9-11)22-17(21)13-7-3-5-10-4-1-2-6-12(10)13/h1-9H
InChIKeyGTCGIALSRAFXSS-UHFFFAOYSA-N
MW484.97 g/mol
LogP6.35
Rot. Bonds2

About (2,4,6-tribromophenyl) naphthalene-1-carboxylate

(2,4,6-tribromophenyl) naphthalene-1-carboxylate (PubChem CID 4586991) has the molecular formula C17H9Br3O2 and a molecular weight of 484.97 g/mol. Its IUPAC name is (2,4,6-tribromophenyl) naphthalene-1-carboxylate.

Molecular Properties

Compound Name(2,4,6-tribromophenyl) naphthalene-1-carboxylate
PubChem CID4586991
Molecular FormulaC17H9Br3O2
Molecular Weight484.97 g/mol
Exact Mass481.82
IUPAC Name(2,4,6-tribromophenyl) naphthalene-1-carboxylate
SMILESO=C(Oc1c(Br)cc(Br)cc1Br)c1cccc2ccccc12
InChIInChI=1S/C17H9Br3O2/c18-11-8-14(19)16(15(20)9-11)22-17(21)13-7-3-5-10-4-1-2-6-12(10)13/h1-9H
InChIKeyGTCGIALSRAFXSS-UHFFFAOYSA-N
XLogP6.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.97
LogP ≤ 56.35
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

8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carboxylic acid
CID 162117011
(2,4,6-tribromophenyl) benzoate
CID 13070430
(2-bromo-4-carbamoyl-6-ethoxyphenyl) naphthalene-1-carboxylate
CID 91689864
bromo naphthalene-1-carboxylate
CID 68796403
2-(naphthalene-1-carbonyloxy)benzoic acid
CID 54147008
[2-bromo-6-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
CID 91689850
(2,3,4,5-tetrachloro-6-hydroxyphenyl) naphthalene-1-carboxylate
CID 134111711
[2-bromo-4-[(E)-3-chloro-3-oxoprop-1-enyl]-6-ethoxyphenyl] naphthalene-1-carboxylate
CID 91689875
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
magnesium;hydride;naphthalene-1-carboperoxoic acid
CID 175368397
naphthalene-1-carbonyl 4-fluoro-2-(naphthalene-1-carbonyloxy)naphthalene-1-carboxylate
CID 174478556

Frequently Asked Questions

What is the IUPAC name of (2,4,6-tribromophenyl) naphthalene-1-carboxylate?
The IUPAC name of (2,4,6-tribromophenyl) naphthalene-1-carboxylate (CID 4586991) is (2,4,6-tribromophenyl) naphthalene-1-carboxylate.
What is the SMILES notation for (2,4,6-tribromophenyl) naphthalene-1-carboxylate?
The canonical SMILES for (2,4,6-tribromophenyl) naphthalene-1-carboxylate is O=C(Oc1c(Br)cc(Br)cc1Br)c1cccc2ccccc12.
What is the InChIKey of (2,4,6-tribromophenyl) naphthalene-1-carboxylate?
The InChIKey is GTCGIALSRAFXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Br3O2/c18-11-8-14(19)16(15(20)9-11)22-17(21)13-7-3-5-10-4-1-2-6-12(10)13/h1-9H.
What are the key properties of (2,4,6-tribromophenyl) naphthalene-1-carboxylate?
(2,4,6-tribromophenyl) naphthalene-1-carboxylate has a molecular weight of 484.97 g/mol, XLogP of 6.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-tribromophenyl) naphthalene-1-carboxylate is sourced from PubChem (CID 4586991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).